# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1429836'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_date             2015-11-16T19:14:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C72 H62 Co4.50 N34 O12 W3'
_chemical_formula_sum            'C72 H62 Co4.50 N34 O12 W3'
_chemical_formula_weight         2412.29

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.2531(7)
_cell_length_b                   19.4998(4)
_cell_length_c                   29.3833(8)
_cell_angle_alpha                90
_cell_angle_beta                 122.990(3)
_cell_angle_gamma                90
_cell_volume                     9733.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    100791
_cell_measurement_theta_min      3.129
_cell_measurement_theta_max      27.73
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4686

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_number            100791
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.129
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.928
_reflns_Friedel_coverage         0
_reflns_number_total             21256
_reflns_number_gt                12971
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+234.5145P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21256
_refine_ls_number_parameters     1192
_refine_ls_number_restraints     86
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.1817
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.88
_refine_diff_density_min         -2.29
_refine_diff_density_rms         0.244

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;
DFIX  1.45 0.03 O5S C5S
DFIX  2.2 0.01 W1 C18A
DFIX  1.2 0.01 C18A N18A
DFIX  2.2 0.03 W1 C18B
DFIX  1.2 0.03 C18B N18B
DFIX  2.2 0.03 W3 C38B
DFIX  1.2 0.03 C38B N38B
DFIX  3.4 0.01 W1 N18A
DFIX  3.4 0.01 W3 N38B
DFIX  1.45 0.02 O3S C3S
DFIX  1.45 0.02 O4S C4S
DELU  0.01 N24 C24
DELU  0.01 C18A N18A
DELU  0.002 C18B N18B
DELU  0.01 C17 N17
DELU  0.002 C38B N38B
DELU  0.01 C24 N24
DELU  0.01 C402 C401 C403 C404 C405
DELU  0.01 C302 C303 C304
ISOR  0.02 C402
ISOR  0.01 O5S C5S N17 C18A C18B N38B C24 N18B
ISOR  0.003 C38B
The crystal structure contains the significant structural disorder related to 
some terminal cyanides coordinated to W centers, carbon atoms of one 2,2'-bpmo ligands,
and some crystallization solvent molecules of methanol.
Thus, in order to maintain the proper geometries, and to ensure the convergence of the
refinement process, following restrains were added:
a) DFIX restrains for bond lengths for W-C and C-N bonds of some terminal cyanides, and for 
O-C bonds of some crystallization methanol molecules,
b) DELU and ISOR restraints on thermal ellipsoids of some terminal cyanides, carbon atoms of one
2,2'-bpmo ligand, and O/C atoms of some crystallization methanol molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0 0 0 0.0255(5) Uani 1 2 d S . P . .
Co2 Co 0.32657(12) 0.14881(10) 0.08919(8) 0.0338(4) Uani 1 1 d . . . . .
Co3 Co 0.02584(13) 0.24567(9) 0.14546(8) 0.0365(5) Uani 1 1 d . . . . .
Co4 Co 0.26672(13) -0.20499(11) 0.13408(8) 0.0390(5) Uani 1 1 d . . . . .
Co5 Co 0.01051(12) 0.10944(9) -0.19212(7) 0.0324(4) Uani 1 1 d . . . . .
W1 W 0.22894(4) 0.03395(3) 0.20906(2) 0.03884(17) Uani 1 1 d D . . . .
W2 W 0.04108(4) 0.26336(3) -0.03086(2) 0.02983(15) Uani 1 1 d . . . . .
W3 W 0.21564(4) -0.07166(3) -0.04313(2) 0.02989(15) Uani 1 1 d D . . . .
C11 C 0.1444(10) 0.0198(7) 0.1237(6) 0.038(4) Uani 1 1 d . . . . .
C12 C 0.2815(9) 0.0809(7) 0.1695(6) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.1439(10) 0.1178(7) 0.1805(6) 0.039(4) Uani 1 1 d . . . . .
C14 C 0.2505(10) -0.0653(10) 0.1870(6) 0.048(4) Uani 1 1 d . . . . .
C15 C 0.1302(10) -0.0228(7) 0.1997(6) 0.037(4) Uani 1 1 d . . . . .
C16 C 0.3469(13) 0.0069(11) 0.2650(9) 0.081(7) Uani 1 1 d . . . . .
C17 C 0.2905(12) 0.1246(15) 0.2581(10) 0.128(13) Uani 1 1 d . U . . .
C18A C 0.2253(16) 0.0554(15) 0.2812(7) 0.050(6) Uani 0.6 1 d D U P . .
C18B C 0.245(2) -0.012(2) 0.2813(12) 0.046(9) Uani 0.4 1 d D U P . .
C201 C 0.5135(11) 0.1055(12) 0.0900(9) 0.074(6) Uani 1 1 d . . . . .
H201 H 0.5017 0.0591 0.0826 0.074 Uiso 1 1 calc R U . . .
C202 C 0.5616(12) 0.1385(14) 0.0777(10) 0.090(8) Uani 1 1 d . . . . .
H202 H 0.5856 0.1131 0.0638 0.09 Uiso 1 1 calc R U . . .
C203 C 0.5756(14) 0.2076(15) 0.0852(11) 0.102(9) Uani 1 1 d . . . . .
H203 H 0.6068 0.2292 0.0752 0.102 Uiso 1 1 calc R U . . .
C204 C 0.5432(11) 0.2436(12) 0.1076(8) 0.072(6) Uani 1 1 d . . . . .
H204 H 0.5529 0.2904 0.1132 0.087 Uiso 1 1 calc R U . . .
C205 C 0.4960(9) 0.2129(10) 0.1224(6) 0.049(4) Uani 1 1 d . . . . .
C206 C 0.4628(11) 0.2514(8) 0.1487(7) 0.048(4) Uani 1 1 d . . . . .
C207 C 0.5064(10) 0.3060(9) 0.1821(8) 0.056(5) Uani 1 1 d . . . . .
H207 H 0.5563 0.315 0.1893 0.067 Uiso 1 1 calc R U . . .
C208 C 0.4759(13) 0.3463(10) 0.2043(9) 0.075(6) Uani 1 1 d . . . . .
H208 H 0.5053 0.3822 0.2274 0.09 Uiso 1 1 calc R U . . .
C209 C 0.3989(14) 0.3330(11) 0.1919(10) 0.090(8) Uani 1 1 d . . . . .
H209 H 0.3756 0.3606 0.2052 0.108 Uiso 1 1 calc R U . . .
C210 C 0.3588(12) 0.2752(8) 0.1582(7) 0.060(5) Uani 1 1 d . . . . .
H210 H 0.3089 0.2645 0.1503 0.072 Uiso 1 1 calc R U . . .
C21 C 0.0320(8) 0.1553(7) -0.0182(5) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.1554(10) 0.2236(8) 0.0199(6) 0.037(4) Uani 1 1 d . . . . .
C23 C 0.0222(8) 0.2615(7) 0.0341(5) 0.032(3) Uani 1 1 d . . . . .
C24 C -0.0822(9) 0.2377(7) -0.0730(5) 0.032(3) Uani 1 1 d . U . . .
C25 C 0.0209(8) 0.2109(7) -0.1025(6) 0.032(3) Uani 1 1 d . . . . .
C26 C 0.1092(11) 0.3450(7) 0.0255(7) 0.046(4) Uani 1 1 d . . . . .
C27 C -0.0318(11) 0.3531(7) -0.0720(7) 0.052(5) Uani 1 1 d . . . . .
C28 C 0.1049(11) 0.3155(7) -0.0614(7) 0.048(4) Uani 1 1 d . . . . .
C301 C -0.1129(13) 0.4019(10) 0.0733(8) 0.073(6) Uani 1 1 d . . . . .
H301 H -0.1555 0.3841 0.0733 0.073 Uiso 1 1 calc R U . . .
C302 C -0.1255(17) 0.4532(12) 0.0346(10) 0.095(7) Uani 1 1 d . U . . .
H302 H -0.1756 0.4707 0.0107 0.095 Uiso 1 1 calc R U . . .
C303 C -0.0660(16) 0.4750(10) 0.0332(9) 0.076(6) Uani 1 1 d . U . . .
H303 H -0.0743 0.5065 0.0068 0.076 Uiso 1 1 calc R U . . .
C304 C 0.0080(13) 0.4525(7) 0.0699(7) 0.058(5) Uani 1 1 d . U . . .
H304 H 0.0504 0.4691 0.0691 0.069 Uiso 1 1 calc R U . . .
C305 C 0.0202(12) 0.4036(8) 0.1092(7) 0.049(4) Uani 1 1 d . . . . .
C306 C 0.1033(10) 0.3840(7) 0.1520(6) 0.043(4) Uani 1 1 d . . . . .
C307 C 0.1614(13) 0.4307(8) 0.1667(7) 0.061(5) Uani 1 1 d . . . . .
H307 H 0.1494 0.4745 0.1518 0.073 Uiso 1 1 calc R U . . .
C308 C 0.2389(15) 0.4119(11) 0.2043(9) 0.073(7) Uani 1 1 d . . . . .
H308 H 0.28 0.442 0.2137 0.088 Uiso 1 1 calc R U . . .
C309 C 0.2532(11) 0.3478(11) 0.2272(7) 0.063(5) Uani 1 1 d . . . . .
H309 H 0.3042 0.3343 0.2536 0.076 Uiso 1 1 calc R U . . .
C310 C 0.1906(11) 0.3039(9) 0.2102(7) 0.049(4) Uani 1 1 d . . . . .
H310 H 0.2007 0.2603 0.2255 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1226(8) -0.0489(7) -0.0304(5) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.2571(9) 0.0154(8) 0.0126(5) 0.033(3) Uani 1 1 d . . . . .
C33 C 0.1234(11) -0.1474(8) -0.0858(6) 0.044(4) Uani 1 1 d . . . . .
C34 C 0.2460(9) -0.1214(7) 0.0322(6) 0.035(3) Uani 1 1 d . . . . .
C35 C 0.1448(9) 0.0100(7) -0.0994(5) 0.032(3) Uani 1 1 d . . . . .
C36 C 0.2863(11) -0.1623(9) -0.0309(7) 0.055(5) Uani 1 1 d . . . . .
C37 C 0.2075(12) -0.0924(9) -0.1176(8) 0.060(5) Uani 1 1 d . . . . .
C38A C 0.3163(14) -0.0249(11) -0.0389(10) 0.044(6) Uani 0.7 1 d . . P . .
C38B C 0.3440(13) -0.063(3) 0.0027(19) 0.047(10) Uani 0.3 1 d D U P . .
C401 C 0.4736(18) -0.269(3) 0.180(2) 0.22(2) Uani 1 1 d . U . . .
H401 H 0.4871 -0.2325 0.1663 0.218 Uiso 1 1 calc R U . . .
C402 C 0.508(3) -0.342(3) 0.189(2) 0.207(17) Uani 1 1 d . U . . .
H402 H 0.5423 -0.3479 0.1769 0.207 Uiso 1 1 d R U . . .
C403 C 0.488(3) -0.384(3) 0.216(2) 0.29(3) Uani 1 1 d . U . . .
H403 H 0.5162 -0.4261 0.2245 0.288 Uiso 1 1 d R U . . .
C404 C 0.433(2) -0.3848(18) 0.2192(17) 0.167(15) Uani 1 1 d . U . . .
H404 H 0.4129 -0.426 0.2231 0.2 Uiso 1 1 calc R U . . .
C405 C 0.394(2) -0.3185(16) 0.2167(16) 0.150(17) Uani 1 1 d . U . . .
C406 C 0.335(2) -0.3122(13) 0.2224(10) 0.115(12) Uani 1 1 d . . . . .
C407 C 0.348(4) -0.3529(19) 0.2640(13) 0.22(4) Uani 1 1 d . . . . .
H407 H 0.3919 -0.3813 0.2814 0.269 Uiso 1 1 calc R U . . .
C408 C 0.298(3) -0.352(2) 0.2800(11) 0.20(3) Uani 1 1 d . . . . .
H408 H 0.3083 -0.3781 0.3098 0.246 Uiso 1 1 calc R U . . .
C409 C 0.225(2) -0.3094(17) 0.2498(11) 0.131(14) Uani 1 1 d . . . . .
H409 H 0.1853 -0.3099 0.2564 0.157 Uiso 1 1 calc R U . . .
C410 C 0.2243(17) -0.2686(13) 0.2103(8) 0.095(9) Uani 1 1 d . . . . .
H410 H 0.1835 -0.2372 0.1919 0.114 Uiso 1 1 calc R U . . .
C42 C 0.2967(16) 0.1772(14) -0.0265(8) 0.107(10) Uani 1 1 d . . . . .
H42A H 0.2804 0.218 -0.0482 0.161 Uiso 1 1 calc R U . . .
H42B H 0.2511 0.1513 -0.0347 0.161 Uiso 1 1 calc R U . . .
H42C H 0.3289 0.1498 -0.0342 0.161 Uiso 1 1 calc R U . . .
C43 C 0.0339(14) 0.1740(7) 0.2455(8) 0.070(6) Uani 1 1 d . . . . .
H43A H 0.0636 0.1778 0.2843 0.104 Uiso 1 1 calc R U . . .
H43B H 0.0517 0.1349 0.2352 0.104 Uiso 1 1 calc R U . . .
H43C H -0.0209 0.1687 0.2321 0.104 Uiso 1 1 calc R U . . .
C44 C 0.259(2) -0.3038(12) 0.0463(11) 0.158(16) Uani 1 1 d . . . . .
H44A H 0.2707 -0.2616 0.0356 0.237 Uiso 1 1 calc R U . . .
H44B H 0.204 -0.3147 0.0215 0.237 Uiso 1 1 calc R U . . .
H44C H 0.2905 -0.34 0.0459 0.237 Uiso 1 1 calc R U . . .
C45 C -0.1272(17) 0.1839(14) -0.2985(10) 0.099(10) Uani 1 1 d . . . . .
C46 C -0.1953(19) 0.2143(17) -0.3524(11) 0.148(14) Uani 1 1 d . . . . .
H46A H -0.2161 0.2539 -0.345 0.222 Uiso 1 1 calc R U . . .
H46B H -0.2361 0.1806 -0.3711 0.222 Uiso 1 1 calc R U . . .
H46C H -0.1761 0.2274 -0.3747 0.222 Uiso 1 1 calc R U . . .
C501 C 0.2155(12) 0.1687(11) -0.1612(7) 0.066(6) Uani 1 1 d . . . . .
H501 H 0.2127 0.2124 -0.1496 0.066 Uiso 1 1 calc R U . . .
C502 C 0.2888(15) 0.1401(13) -0.1450(9) 0.086(7) Uani 1 1 d . . . . .
H502 H 0.3341 0.1666 -0.1251 0.086 Uiso 1 1 calc R U . . .
C503 C 0.2951(15) 0.0707(11) -0.1587(9) 0.073(6) Uani 1 1 d . . . . .
H503 H 0.3436 0.0498 -0.1455 0.073 Uiso 1 1 calc R U . . .
C504 C 0.2244(13) 0.0366(12) -0.1929(8) 0.069(6) Uani 1 1 d . . . . .
H504 H 0.2259 -0.0073 -0.2047 0.083 Uiso 1 1 calc R U . . .
C505 C 0.1522(12) 0.0651(9) -0.2101(7) 0.055(5) Uani 1 1 d . . . . .
C506 C 0.0754(12) 0.0274(8) -0.2488(7) 0.050(4) Uani 1 1 d . . . . .
C507 C 0.0753(15) -0.0217(11) -0.2845(9) 0.078(7) Uani 1 1 d . . . . .
H507 H 0.122 -0.0337 -0.2814 0.094 Uiso 1 1 calc R U . . .
C508 C 0.0052(13) -0.0514(8) -0.3237(8) 0.055(5) Uani 1 1 d . . . . .
H508 H 0.0036 -0.0828 -0.3481 0.066 Uiso 1 1 calc R U . . .
C509 C -0.0603(15) -0.0344(10) -0.3262(9) 0.074(6) Uani 1 1 d . . . . .
H509 H -0.1084 -0.0533 -0.3527 0.088 Uiso 1 1 calc R U . . .
C510 C -0.0556(13) 0.0117(10) -0.2887(7) 0.064(5) Uani 1 1 d . . . . .
H510 H -0.102 0.0225 -0.2908 0.077 Uiso 1 1 calc R U . . .
N11 N 0.0974(8) 0.0104(6) 0.0794(5) 0.039(3) Uani 1 1 d . . . . .
N12 N 0.3064(7) 0.1055(6) 0.1458(5) 0.037(3) Uani 1 1 d . . . . .
N13 N 0.1020(8) 0.1622(6) 0.1652(5) 0.041(3) Uani 1 1 d . . . . .
N14 N 0.2602(8) -0.1158(7) 0.1719(5) 0.044(3) Uani 1 1 d . . . . .
N15 N 0.0791(9) -0.0528(6) 0.1946(5) 0.045(3) Uani 1 1 d . . . . .
N16 N 0.4114(15) -0.0134(10) 0.2950(12) 0.200(18) Uani 1 1 d . . . . .
N17 N 0.3173(14) 0.1717(13) 0.2831(10) 0.148(10) Uani 1 1 d . U . . .
N18A N 0.2203(16) 0.0626(17) 0.3197(7) 0.080(9) Uani 0.6 1 d D U P . .
N18B N 0.259(3) -0.038(2) 0.3217(13) 0.078(12) Uani 0.4 1 d D U P . .
N21 N 0.0234(7) 0.0996(5) -0.0128(4) 0.028(2) Uani 1 1 d . . . . .
N22 N 0.2171(8) 0.1986(6) 0.0501(5) 0.041(3) Uani 1 1 d . . . . .
N23 N 0.0114(7) 0.2593(6) 0.0694(5) 0.036(3) Uani 1 1 d . . . . .
N24 N -0.1444(8) 0.2205(6) -0.0907(5) 0.039(3) Uani 1 1 d . U . . .
N25 N 0.0146(8) 0.1804(6) -0.1376(5) 0.037(3) Uani 1 1 d . . . . .
N26 N 0.1476(9) 0.3884(7) 0.0545(6) 0.053(4) Uani 1 1 d . . . . .
N27 N -0.0715(9) 0.3968(6) -0.0935(6) 0.058(4) Uani 1 1 d . . . . .
N28 N 0.1392(9) 0.3430(7) -0.0763(6) 0.057(4) Uani 1 1 d . . . . .
N31 N 0.0760(7) -0.0368(5) -0.0226(4) 0.032(3) Uani 1 1 d . . . . .
N32 N 0.2767(7) 0.0608(6) 0.0398(5) 0.036(3) Uani 1 1 d . . . . .
N33 N 0.0732(8) -0.1844(7) -0.1104(5) 0.041(3) Uani 1 1 d . . . . .
N34 N 0.2615(8) -0.1478(6) 0.0717(5) 0.040(3) Uani 1 1 d . . . . .
N35 N 0.1030(8) 0.0492(6) -0.1296(5) 0.039(3) Uani 1 1 d . . . . .
N36 N 0.3200(13) -0.2084(9) -0.0276(8) 0.097(7) Uani 1 1 d . . . . .
N37 N 0.2001(14) -0.1068(9) -0.1575(7) 0.101(8) Uani 1 1 d . . . . .
N38A N 0.3697(11) -0.0014(9) -0.0351(9) 0.048(5) Uani 0.7 1 d . . P . .
N38B N 0.4147(7) -0.056(3) 0.0289(19) 0.066(11) Uani 0.3 1 d D U P . .
N45 N -0.0748(12) 0.1681(7) -0.2591(6) 0.075(6) Uani 1 1 d . . . . .
N52 N 0.4832(8) 0.1442(7) 0.1138(5) 0.046(3) Uani 1 1 d . . . . .
N53 N -0.0413(9) 0.3797(6) 0.1090(6) 0.049(3) Uani 1 1 d . . . . .
N54 N 0.4193(12) -0.2664(16) 0.1953(9) 0.114(8) Uani 1 1 d . . . . .
N55 N 0.1493(10) 0.1325(7) -0.1935(6) 0.056(4) Uani 1 1 d . . . . .
N62 N 0.3904(7) 0.2359(6) 0.1374(5) 0.040(3) Uani 1 1 d . . . . .
N63 N 0.1166(9) 0.3206(6) 0.1734(5) 0.046(3) Uani 1 1 d . . . . .
N64 N 0.2776(11) -0.2711(8) 0.1969(6) 0.068(5) Uani 1 1 d . . . . .
N65 N 0.0112(8) 0.0421(6) -0.2494(5) 0.037(3) Uani 1 1 d . . . . .
O42 O 0.3392(7) 0.1949(6) 0.0278(4) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.3601 0.2335 0.0317 0.081 Uiso 1 1 d R U . . .
O43 O 0.0445(8) 0.2347(5) 0.2228(4) 0.055(3) Uani 1 1 d . . . . .
H43 H 0.0583 0.2667 0.2456 0.083 Uiso 1 1 d R U . . .
O44 O 0.2739(7) -0.2972(6) 0.0975(5) 0.060(3) Uani 1 1 d . . . . .
H44 H 0.2736 -0.3355 0.1103 0.09 Uiso 1 1 d R U . . .
O52 O 0.4371(6) 0.1103(5) 0.1275(4) 0.043(3) Uani 1 1 d . . . . .
O53 O -0.0336(7) 0.3311(5) 0.1436(4) 0.046(3) Uani 1 1 d . . . . .
O54 O 0.3859(8) -0.2016(8) 0.1853(5) 0.071(4) Uani 1 1 d . . . . .
O55 O 0.0844(8) 0.1631(5) -0.2065(5) 0.054(3) Uani 1 1 d . . . . .
C1S C 0.4918(13) 0.4626(10) 0.3165(8) 0.064(5) Uani 1 1 d . . . . .
C2S C 0.5737(14) 0.4538(12) 0.3484(10) 0.103(9) Uani 1 1 d . . . . .
H2A H 0.5858 0.4075 0.3615 0.155 Uiso 1 1 calc R U . . .
H2B H 0.5962 0.4848 0.3786 0.155 Uiso 1 1 calc R U . . .
H2C H 0.5952 0.4631 0.3268 0.155 Uiso 1 1 calc R U . . .
N1S N 0.4242(12) 0.4697(9) 0.2920(8) 0.083(5) Uani 1 1 d . . . . .
C3S C 0.260(5) 0.343(3) -0.099(3) 0.06(2) Uiso 0.25 1 d D . P . .
O3S O 0.263(3) 0.405(2) -0.0675(18) 0.055(12) Uiso 0.25 1 d D . P . .
C4S C 0.250(5) -0.439(5) -0.036(3) 0.08(3) Uiso 0.25 1 d D . P . .
O4S O 0.273(2) -0.4467(17) -0.0745(13) 0.097(10) Uiso 0.5 1 d D . P . .
C5S C 0.518(6) -0.235(3) 0.083(4) 0.22(4) Uani 0.5 1 d D U P . .
O5S O 0.518(2) -0.168(2) 0.1014(17) 0.124(12) Uani 0.5 1 d D U P . .
O6S O 0.2343(8) 0.5898(6) 0.1277(6) 0.080(4) Uani 1 1 d . . . . .
H6A H 0.1938 0.5919 0.0962 0.119 Uiso 1 1 d R U . . .
H6B H 0.1916 0.6054 0.1334 0.119 Uiso 1 1 d R U . . .
O7S O 0.2865(13) 0.4727(9) 0.1089(11) 0.175(11) Uani 1 1 d . . . . .
H7A H 0.274 0.5111 0.1195 0.262 Uiso 1 1 d R U . . .
H7B H 0.2424 0.4463 0.0838 0.209 Uiso 1 1 d R U . . .
O8S O 0.417(4) 0.500(4) 0.126(3) 0.11(2) Uiso 0.25 1 d . . P . .
O9S O 0.511(3) 0.433(3) 0.089(2) 0.20(2) Uiso 0.5 1 d . . P . .
O10S O 0.365(2) 0.3329(15) 0.0331(12) 0.102(12) Uani 0.5 1 d . . P . .
O11S O 0.376(3) -0.350(2) -0.0189(18) 0.153(16) Uiso 0.5 1 d . . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N21 2.082(10) 3 ?
Co1 N21 2.082(10) . ?
Co1 N11 2.089(14) 3 ?
Co1 N11 2.089(14) . ?
Co1 N31 2.108(11) . ?
Co1 N31 2.108(11) 3 ?
Co2 O52 2.024(10) . ?
Co2 N12 2.094(12) . ?
Co2 N22 2.098(14) . ?
Co2 N32 2.115(12) . ?
Co2 N62 2.137(13) . ?
Co2 O42 2.153(11) . ?
Co3 O53 2.039(10) . ?
Co3 N33 2.064(14) 3 ?
Co3 N13 2.097(14) . ?
Co3 O43 2.103(10) . ?
Co3 N23 2.108(11) . ?
Co3 N63 2.133(13) . ?
Co4 O54 2.035(13) . ?
Co4 N34 2.098(12) . ?
Co4 N24 2.100(14) 3 ?
Co4 N14 2.107(14) . ?
Co4 O44 2.140(12) . ?
Co4 N64 2.162(15) . ?
Co5 O55 2.050(11) . ?
Co5 N25 2.084(12) . ?
Co5 N15 2.092(14) 3 ?
Co5 N45 2.113(15) . ?
Co5 N35 2.124(13) . ?
Co5 N65 2.140(11) . ?
W1 C16 2.10(2) . ?
W1 C11 2.150(16) . ?
W1 C14 2.159(19) . ?
W1 C12 2.162(15) . ?
W1 C18B 2.16(2) . ?
W1 C15 2.168(15) . ?
W1 C13 2.184(17) . ?
W1 C17 2.19(2) . ?
W1 C18A 2.200(8) . ?
W2 C22 2.103(18) . ?
W2 C23 2.142(14) . ?
W2 C24 2.156(16) . ?
W2 C21 2.164(14) . ?
W2 C26 2.166(17) . ?
W2 C25 2.169(14) . ?
W2 C27 2.182(15) . ?
W2 C28 2.186(16) . ?
W3 C37 2.142(19) . ?
W3 C31 2.157(12) . ?
W3 C33 2.166(19) . ?
W3 C38A 2.17(2) . ?
W3 C34 2.175(14) . ?
W3 C36 2.177(16) . ?
W3 C35 2.177(14) . ?
W3 C32 2.185(14) . ?
W3 C38B 2.19(2) . ?
C11 N11 1.133(18) . ?
C12 N12 1.163(17) . ?
C13 N13 1.120(19) . ?
C14 N14 1.14(2) . ?
C15 N15 1.126(18) . ?
C16 N16 1.18(3) . ?
C17 N17 1.12(3) . ?
C18A N18A 1.199(8) . ?
C18A C18B 1.38(5) . ?
C18B N18B 1.17(2) . ?
C201 C202 1.37(3) . ?
C201 N52 1.38(2) . ?
C201 H201 0.93 . ?
C202 C203 1.37(3) . ?
C202 H202 0.93 . ?
C203 C204 1.35(3) . ?
C203 H203 0.93 . ?
C204 C205 1.38(2) . ?
C204 H204 0.93 . ?
C205 N52 1.36(2) . ?
C205 C206 1.48(2) . ?
C206 N62 1.35(2) . ?
C206 C207 1.39(2) . ?
C207 C208 1.37(2) . ?
C207 H207 0.93 . ?
C208 C209 1.42(3) . ?
C208 H208 0.93 . ?
C209 C210 1.43(2) . ?
C209 H209 0.93 . ?
C210 N62 1.34(2) . ?
C210 H210 0.93 . ?
C21 N21 1.125(16) . ?
C22 N22 1.175(19) . ?
C23 N23 1.169(17) . ?
C24 N24 1.122(18) . ?
C25 N25 1.136(16) . ?
C26 N26 1.152(19) . ?
C27 N27 1.104(19) . ?
C28 N28 1.136(19) . ?
C301 N53 1.32(2) . ?
C301 C302 1.43(3) . ?
C301 H301 0.93 . ?
C302 C303 1.30(3) . ?
C302 H302 0.93 . ?
C303 C304 1.36(3) . ?
C303 H303 0.93 . ?
C304 C305 1.41(2) . ?
C304 H304 0.93 . ?
C305 N53 1.33(2) . ?
C305 C306 1.50(2) . ?
C306 N63 1.344(19) . ?
C306 C307 1.36(2) . ?
C307 C308 1.39(3) . ?
C307 H307 0.93 . ?
C308 C309 1.37(3) . ?
C308 H308 0.93 . ?
C309 C310 1.38(2) . ?
C309 H309 0.93 . ?
C310 N63 1.33(2) . ?
C310 H310 0.93 . ?
C31 N31 1.111(16) . ?
C32 N32 1.111(17) . ?
C33 N33 1.13(2) . ?
C34 N34 1.148(17) . ?
C35 N35 1.129(17) . ?
C36 N36 1.10(2) . ?
C37 N37 1.13(2) . ?
C38A N38A 1.12(3) . ?
C38A C38B 1.27(5) . ?
C38B N38B 1.21(2) . ?
C38B N38A 1.89(6) . ?
C401 N54 1.40(4) . ?
C401 C402 1.54(5) . ?
C401 H401 0.93 . ?
C402 C403 1.35(6) . ?
C402 H402 0.9502 . ?
C403 C404 1.17(5) . ?
C403 H403 0.9499 . ?
C404 C405 1.49(4) . ?
C404 H404 0.93 . ?
C405 C406 1.31(5) . ?
C405 N54 1.43(4) . ?
C406 N64 1.26(3) . ?
C406 C407 1.36(4) . ?
C407 C408 1.33(8) . ?
C407 H407 0.93 . ?
C408 C409 1.50(6) . ?
C408 H408 0.93 . ?
C409 C410 1.40(3) . ?
C409 H409 0.93 . ?
C410 N64 1.34(3) . ?
C410 H410 0.93 . ?
C42 O42 1.38(2) . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 O43 1.429(16) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 O44 1.37(2) . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 N45 1.11(3) . ?
C45 C46 1.54(4) . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C501 N55 1.35(2) . ?
C501 C502 1.41(3) . ?
C501 H501 0.93 . ?
C502 C503 1.44(3) . ?
C502 H502 0.93 . ?
C503 C504 1.39(3) . ?
C503 H503 0.93 . ?
C504 C505 1.38(3) . ?
C504 H504 0.93 . ?
C505 N55 1.41(2) . ?
C505 C506 1.53(3) . ?
C506 N65 1.32(2) . ?
C506 C507 1.42(2) . ?
C507 C508 1.38(3) . ?
C507 H507 0.93 . ?
C508 C509 1.33(3) . ?
C508 H508 0.93 . ?
C509 C510 1.39(2) . ?
C509 H509 0.93 . ?
C510 N65 1.35(2) . ?
C510 H510 0.93 . ?
N15 Co5 2.092(14) 3 ?
N24 Co4 2.100(14) 3 ?
N33 Co3 2.064(14) 3 ?
N38A N38B 1.90(6) . ?
N52 O52 1.371(16) . ?
N53 O53 1.335(15) . ?
N54 O54 1.39(3) . ?
N55 O55 1.298(18) . ?
O42 H42 0.8401 . ?
O43 H43 0.8427 . ?
O44 H44 0.84 . ?
C1S N1S 1.16(2) . ?
C1S C2S 1.40(3) . ?
C2S H2A 0.96 . ?
C2S H2B 0.96 . ?
C2S H2C 0.96 . ?
C3S O3S 1.49(2) . ?
C4S O4S 1.44(2) . ?
C5S O5S 1.43(3) . ?
O6S H6A 0.8402 . ?
O6S H6B 1.0134 . ?
O7S H7A 0.8997 . ?
O7S H7B 0.9429 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Co1 N21 180 3 . ?
N21 Co1 N11 86.6(4) 3 3 ?
N21 Co1 N11 93.4(4) . 3 ?
N21 Co1 N11 93.4(4) 3 . ?
N21 Co1 N11 86.6(4) . . ?
N11 Co1 N11 180 3 . ?
N21 Co1 N31 90.9(4) 3 . ?
N21 Co1 N31 89.1(4) . . ?
N11 Co1 N31 91.3(4) 3 . ?
N11 Co1 N31 88.7(4) . . ?
N21 Co1 N31 89.1(4) 3 3 ?
N21 Co1 N31 90.9(4) . 3 ?
N11 Co1 N31 88.7(4) 3 3 ?
N11 Co1 N31 91.3(4) . 3 ?
N31 Co1 N31 180 . 3 ?
O52 Co2 N12 92.5(5) . . ?
O52 Co2 N22 174.1(5) . . ?
N12 Co2 N22 91.0(5) . . ?
O52 Co2 N32 92.9(4) . . ?
N12 Co2 N32 89.5(4) . . ?
N22 Co2 N32 91.9(5) . . ?
O52 Co2 N62 80.8(5) . . ?
N12 Co2 N62 95.9(5) . . ?
N22 Co2 N62 94.1(5) . . ?
N32 Co2 N62 171.8(5) . . ?
O52 Co2 O42 91.1(4) . . ?
N12 Co2 O42 176.3(5) . . ?
N22 Co2 O42 85.4(5) . . ?
N32 Co2 O42 89.6(4) . . ?
N62 Co2 O42 85.3(4) . . ?
O53 Co3 N33 93.5(5) . 3 ?
O53 Co3 N13 167.8(5) . . ?
N33 Co3 N13 93.3(5) 3 . ?
O53 Co3 O43 82.4(4) . . ?
N33 Co3 O43 92.0(5) 3 . ?
N13 Co3 O43 87.2(5) . . ?
O53 Co3 N23 97.5(4) . . ?
N33 Co3 N23 90.4(5) 3 . ?
N13 Co3 N23 92.7(5) . . ?
O43 Co3 N23 177.6(5) . . ?
O53 Co3 N63 79.8(5) . . ?
N33 Co3 N63 171.3(6) 3 . ?
N13 Co3 N63 94.3(5) . . ?
O43 Co3 N63 92.5(4) . . ?
N23 Co3 N63 85.1(5) . . ?
O54 Co4 N34 96.0(5) . . ?
O54 Co4 N24 170.3(5) . 3 ?
N34 Co4 N24 93.7(5) . 3 ?
O54 Co4 N14 88.5(6) . . ?
N34 Co4 N14 92.0(4) . . ?
N24 Co4 N14 92.7(5) 3 . ?
O54 Co4 O44 91.2(5) . . ?
N34 Co4 O44 89.6(4) . . ?
N24 Co4 O44 87.4(5) 3 . ?
N14 Co4 O44 178.4(4) . . ?
O54 Co4 N64 82.0(6) . . ?
N34 Co4 N64 174.7(6) . . ?
N24 Co4 N64 88.3(6) 3 . ?
N14 Co4 N64 92.8(6) . . ?
O44 Co4 N64 85.7(6) . . ?
O55 Co5 N25 95.2(4) . . ?
O55 Co5 N15 168.4(5) . 3 ?
N25 Co5 N15 92.7(5) . 3 ?
O55 Co5 N45 81.4(7) . . ?
N25 Co5 N45 91.5(5) . . ?
N15 Co5 N45 90.0(7) 3 . ?
O55 Co5 N35 93.5(5) . . ?
N25 Co5 N35 93.2(5) . . ?
N15 Co5 N35 94.5(5) 3 . ?
N45 Co5 N35 173.3(6) . . ?
O55 Co5 N65 80.4(4) . . ?
N25 Co5 N65 175.6(4) . . ?
N15 Co5 N65 91.5(5) 3 . ?
N45 Co5 N65 87.2(5) . . ?
N35 Co5 N65 87.7(5) . . ?
C16 W1 C11 136.5(8) . . ?
C16 W1 C14 71.3(7) . . ?
C11 W1 C14 72.4(6) . . ?
C16 W1 C12 81.0(8) . . ?
C11 W1 C12 74.9(5) . . ?
C14 W1 C12 88.8(5) . . ?
C16 W1 C18B 68.1(13) . . ?
C11 W1 C18B 133.6(11) . . ?
C14 W1 C18B 88.4(12) . . ?
C12 W1 C18B 148.2(11) . . ?
C16 W1 C15 123.3(8) . . ?
C11 W1 C15 72.1(5) . . ?
C14 W1 C15 80.1(6) . . ?
C12 W1 C15 147.0(5) . . ?
C18B W1 C15 63.0(11) . . ?
C16 W1 C13 144.3(7) . . ?
C11 W1 C13 71.8(5) . . ?
C14 W1 C13 143.3(6) . . ?
C12 W1 C13 89.6(5) . . ?
C18B W1 C13 110.9(12) . . ?
C15 W1 C13 81.6(5) . . ?
C16 W1 C17 72.0(8) . . ?
C11 W1 C17 132.7(9) . . ?
C14 W1 C17 141.7(7) . . ?
C12 W1 C17 75.0(10) . . ?
C18B W1 C17 87.9(14) . . ?
C15 W1 C17 130.6(9) . . ?
C13 W1 C17 72.3(7) . . ?
C16 W1 C18A 85.1(10) . . ?
C11 W1 C18A 136.4(8) . . ?
C14 W1 C18A 125.3(9) . . ?
C12 W1 C18A 136.2(8) . . ?
C18B W1 C18A 36.9(13) . . ?
C15 W1 C18A 73.0(8) . . ?
C13 W1 C18A 78.1(8) . . ?
C17 W1 C18A 61.2(11) . . ?
C22 W2 C23 91.3(5) . . ?
C22 W2 C24 143.6(5) . . ?
C23 W2 C24 78.2(5) . . ?
C22 W2 C21 71.5(5) . . ?
C23 W2 C21 75.9(5) . . ?
C24 W2 C21 72.1(5) . . ?
C22 W2 C26 74.4(6) . . ?
C23 W2 C26 71.3(5) . . ?
C24 W2 C26 131.8(5) . . ?
C21 W2 C26 131.5(5) . . ?
C22 W2 C25 93.9(5) . . ?
C23 W2 C25 145.7(5) . . ?
C24 W2 C25 77.6(5) . . ?
C21 W2 C25 73.7(5) . . ?
C26 W2 C25 142.5(5) . . ?
C22 W2 C27 147.1(6) . . ?
C23 W2 C27 96.4(6) . . ?
C24 W2 C27 69.2(6) . . ?
C21 W2 C27 141.3(6) . . ?
C26 W2 C27 77.9(7) . . ?
C25 W2 C27 97.3(6) . . ?
C22 W2 C28 78.1(6) . . ?
C23 W2 C28 143.8(5) . . ?
C24 W2 C28 129.1(6) . . ?
C21 W2 C28 130.4(5) . . ?
C26 W2 C28 72.5(6) . . ?
C25 W2 C28 70.2(5) . . ?
C27 W2 C28 76.8(6) . . ?
C37 W3 C31 128.9(6) . . ?
C37 W3 C33 73.6(6) . . ?
C31 W3 C33 71.4(5) . . ?
C37 W3 C38A 71.7(8) . . ?
C31 W3 C38A 141.6(6) . . ?
C33 W3 C38A 143.7(7) . . ?
C37 W3 C34 141.0(6) . . ?
C31 W3 C34 72.9(5) . . ?
C33 W3 C34 87.8(5) . . ?
C38A W3 C34 113.1(8) . . ?
C37 W3 C36 72.1(6) . . ?
C31 W3 C36 134.1(5) . . ?
C33 W3 C36 79.9(7) . . ?
C38A W3 C36 79.6(7) . . ?
C34 W3 C36 71.0(5) . . ?
C37 W3 C35 73.2(6) . . ?
C31 W3 C35 72.8(5) . . ?
C33 W3 C35 93.1(6) . . ?
C38A W3 C35 86.9(8) . . ?
C34 W3 C35 143.3(5) . . ?
C36 W3 C35 145.2(5) . . ?
C37 W3 C32 134.2(6) . . ?
C31 W3 C32 74.1(5) . . ?
C33 W3 C32 145.3(5) . . ?
C38A W3 C32 70.4(6) . . ?
C34 W3 C32 78.7(5) . . ?
C36 W3 C32 123.9(7) . . ?
C35 W3 C32 80.0(5) . . ?
C37 W3 C38B 92.7(15) . . ?
C31 W3 C38B 137.3(14) . . ?
C33 W3 C38B 140.4(15) . . ?
C38A W3 C38B 33.9(15) . . ?
C34 W3 C38B 80.0(15) . . ?
C36 W3 C38B 60.5(15) . . ?
C35 W3 C38B 118.8(15) . . ?
C32 W3 C38B 68.6(15) . . ?
N11 C11 W1 176.4(13) . . ?
N12 C12 W1 176.6(13) . . ?
N13 C13 W1 177.1(13) . . ?
N14 C14 W1 175.3(13) . . ?
N15 C15 W1 179.3(12) . . ?
N16 C16 W1 174.9(19) . . ?
N17 C17 W1 175(2) . . ?
N18A C18A C18B 106(3) . . ?
N18A C18A W1 175(3) . . ?
C18B C18A W1 70.1(11) . . ?
N18B C18B C18A 109(4) . . ?
N18B C18B W1 175(4) . . ?
C18A C18B W1 73.0(12) . . ?
C202 C201 N52 117(2) . . ?
C202 C201 H201 121.5 . . ?
N52 C201 H201 121.5 . . ?
C203 C202 C201 122.2(18) . . ?
C203 C202 H202 118.9 . . ?
C201 C202 H202 118.9 . . ?
C204 C203 C202 119(2) . . ?
C204 C203 H203 120.7 . . ?
C202 C203 H203 120.7 . . ?
C203 C204 C205 122(2) . . ?
C203 C204 H204 119 . . ?
C205 C204 H204 119 . . ?
N52 C205 C204 117.4(17) . . ?
N52 C205 C206 120.2(14) . . ?
C204 C205 C206 122.3(17) . . ?
N62 C206 C207 122.2(14) . . ?
N62 C206 C205 120.0(14) . . ?
C207 C206 C205 117.6(15) . . ?
C208 C207 C206 120.0(16) . . ?
C208 C207 H207 120 . . ?
C206 C207 H207 120 . . ?
C207 C208 C209 119.4(18) . . ?
C207 C208 H208 120.3 . . ?
C209 C208 H208 120.3 . . ?
C208 C209 C210 117.0(19) . . ?
C208 C209 H209 121.5 . . ?
C210 C209 H209 121.5 . . ?
N62 C210 C209 122.5(19) . . ?
N62 C210 H210 118.8 . . ?
C209 C210 H210 118.8 . . ?
N21 C21 W2 176.6(12) . . ?
N22 C22 W2 175.1(12) . . ?
N23 C23 W2 178.8(12) . . ?
N24 C24 W2 173.2(13) . . ?
N25 C25 W2 175.1(13) . . ?
N26 C26 W2 176.8(14) . . ?
N27 C27 W2 176.9(16) . . ?
N28 C28 W2 178.6(16) . . ?
N53 C301 C302 120(2) . . ?
N53 C301 H301 119.9 . . ?
C302 C301 H301 119.9 . . ?
C303 C302 C301 119(2) . . ?
C303 C302 H302 120.4 . . ?
C301 C302 H302 120.4 . . ?
C302 C303 C304 121(2) . . ?
C302 C303 H303 119.6 . . ?
C304 C303 H303 119.6 . . ?
C303 C304 C305 120(2) . . ?
C303 C304 H304 120.2 . . ?
C305 C304 H304 120.2 . . ?
N53 C305 C304 119.2(18) . . ?
N53 C305 C306 122.3(15) . . ?
C304 C305 C306 118.4(16) . . ?
N63 C306 C307 123.2(17) . . ?
N63 C306 C305 118.3(14) . . ?
C307 C306 C305 118.4(15) . . ?
C306 C307 C308 118.9(16) . . ?
C306 C307 H307 120.5 . . ?
C308 C307 H307 120.5 . . ?
C309 C308 C307 118.4(17) . . ?
C309 C308 H308 120.8 . . ?
C307 C308 H308 120.8 . . ?
C308 C309 C310 118.7(19) . . ?
C308 C309 H309 120.7 . . ?
C310 C309 H309 120.7 . . ?
N63 C310 C309 123.4(17) . . ?
N63 C310 H310 118.3 . . ?
C309 C310 H310 118.3 . . ?
N31 C31 W3 178.3(12) . . ?
N32 C32 W3 178.0(14) . . ?
N33 C33 W3 176.2(15) . . ?
N34 C34 W3 179.6(14) . . ?
N35 C35 W3 174.5(13) . . ?
N36 C36 W3 176.3(18) . . ?
N37 C37 W3 175(2) . . ?
N38A C38A C38B 104(3) . . ?
N38A C38A W3 178(2) . . ?
C38B C38A W3 73.6(15) . . ?
N38B C38B C38A 107(5) . . ?
N38B C38B N38A 72(4) . . ?
C38A C38B N38A 35.1(18) . . ?
N38B C38B W3 177(5) . . ?
C38A C38B W3 72.5(16) . . ?
N38A C38B W3 108(2) . . ?
N54 C401 C402 110(4) . . ?
N54 C401 H401 125.2 . . ?
C402 C401 H401 125.2 . . ?
C403 C402 C401 114(5) . . ?
C403 C402 H402 132.2 . . ?
C401 C402 H402 113.1 . . ?
C404 C403 C402 131(5) . . ?
C404 C403 H403 116.4 . . ?
C402 C403 H403 109.7 . . ?
C403 C404 C405 119(5) . . ?
C403 C404 H404 120.5 . . ?
C405 C404 H404 120.5 . . ?
C406 C405 N54 124(3) . . ?
C406 C405 C404 125(4) . . ?
N54 C405 C404 110(4) . . ?
N64 C406 C405 126(3) . . ?
N64 C406 C407 125(5) . . ?
C405 C406 C407 109(4) . . ?
C408 C407 C406 120(6) . . ?
C408 C407 H407 120 . . ?
C406 C407 H407 120 . . ?
C407 C408 C409 119(3) . . ?
C407 C408 H408 120.3 . . ?
C409 C408 H408 120.3 . . ?
C410 C409 C408 112(3) . . ?
C410 C409 H409 124 . . ?
C408 C409 H409 124 . . ?
N64 C410 C409 125(3) . . ?
N64 C410 H410 117.5 . . ?
C409 C410 H410 117.5 . . ?
O42 C42 H42A 109.5 . . ?
O42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O42 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O43 C43 H43A 109.5 . . ?
O43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O43 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O44 C44 H44A 109.5 . . ?
O44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O44 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N45 C45 C46 173(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N55 C501 C502 120(2) . . ?
N55 C501 H501 120.2 . . ?
C502 C501 H501 120.2 . . ?
C501 C502 C503 121(2) . . ?
C501 C502 H502 119.4 . . ?
C503 C502 H502 119.4 . . ?
C504 C503 C502 116(2) . . ?
C504 C503 H503 122 . . ?
C502 C503 H503 122 . . ?
C505 C504 C503 123(2) . . ?
C505 C504 H504 118.6 . . ?
C503 C504 H504 118.6 . . ?
C504 C505 N55 118.9(19) . . ?
C504 C505 C506 121.8(17) . . ?
N55 C505 C506 119.2(16) . . ?
N65 C506 C507 122.1(18) . . ?
N65 C506 C505 120.0(13) . . ?
C507 C506 C505 117.9(17) . . ?
C508 C507 C506 119.2(19) . . ?
C508 C507 H507 120.4 . . ?
C506 C507 H507 120.4 . . ?
C509 C508 C507 119.0(18) . . ?
C509 C508 H508 120.5 . . ?
C507 C508 H508 120.5 . . ?
C508 C509 C510 119(2) . . ?
C508 C509 H509 120.5 . . ?
C510 C509 H509 120.5 . . ?
N65 C510 C509 125(2) . . ?
N65 C510 H510 117.7 . . ?
C509 C510 H510 117.7 . . ?
C11 N11 Co1 172.0(12) . . ?
C12 N12 Co2 167.9(12) . . ?
C13 N13 Co3 173.3(13) . . ?
C14 N14 Co4 172.7(13) . . ?
C15 N15 Co5 175.2(13) . 3 ?
C21 N21 Co1 173.9(11) . . ?
C22 N22 Co2 168.1(11) . . ?
C23 N23 Co3 163.6(12) . . ?
C24 N24 Co4 168.6(12) . 3 ?
C25 N25 Co5 169.5(11) . . ?
C31 N31 Co1 170.3(11) . . ?
C32 N32 Co2 171.9(12) . . ?
C33 N33 Co3 168.6(12) . 3 ?
C34 N34 Co4 168.2(13) . . ?
C35 N35 Co5 170.4(13) . . ?
C38A N38A N38B 77.7(18) . . ?
C38A N38A C38B 40.6(16) . . ?
N38B N38A C38B 37.1(10) . . ?
C38B N38B N38A 71(3) . . ?
C45 N45 Co5 163.3(18) . . ?
C205 N52 O52 120.7(12) . . ?
C205 N52 C201 122.7(16) . . ?
O52 N52 C201 116.6(15) . . ?
C301 N53 C305 120.9(17) . . ?
C301 N53 O53 117.3(16) . . ?
C305 N53 O53 121.8(15) . . ?
O54 N54 C401 110(3) . . ?
O54 N54 C405 120(2) . . ?
C401 N54 C405 130(4) . . ?
O55 N55 C501 115.2(16) . . ?
O55 N55 C505 123.5(16) . . ?
C501 N55 C505 121.3(18) . . ?
C210 N62 C206 118.9(14) . . ?
C210 N62 Co2 119.4(11) . . ?
C206 N62 Co2 121.7(10) . . ?
C310 N63 C306 117.3(15) . . ?
C310 N63 Co3 120.0(11) . . ?
C306 N63 Co3 122.5(12) . . ?
C406 N64 C410 118(2) . . ?
C406 N64 Co4 121(2) . . ?
C410 N64 Co4 120.4(16) . . ?
C506 N65 C510 115.9(14) . . ?
C506 N65 Co5 123.4(11) . . ?
C510 N65 Co5 120.6(11) . . ?
C42 O42 Co2 125.3(12) . . ?
C42 O42 H42 109.6 . . ?
Co2 O42 H42 122.6 . . ?
C43 O43 Co3 127.1(9) . . ?
C43 O43 H43 108.2 . . ?
Co3 O43 H43 124.7 . . ?
C44 O44 Co4 126.6(13) . . ?
C44 O44 H44 110.9 . . ?
Co4 O44 H44 120.2 . . ?
N52 O52 Co2 112.5(8) . . ?
N53 O53 Co3 115.0(8) . . ?
N54 O54 Co4 111.8(13) . . ?
N55 O55 Co5 116.1(9) . . ?
N1S C1S C2S 177(3) . . ?
C1S C2S H2A 109.5 . . ?
C1S C2S H2B 109.5 . . ?
H2A C2S H2B 109.5 . . ?
C1S C2S H2C 109.5 . . ?
H2A C2S H2C 109.5 . . ?
H2B C2S H2C 109.5 . . ?
H6A O6S H6B 76 . . ?
H7A O7S H7B 113.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N18A C18A C18B N18B -8(5) . . . . ?
W1 C18A C18B N18B 176(4) . . . . ?
N18A C18A C18B W1 176(3) . . . . ?
N52 C201 C202 C203 -4(4) . . . . ?
C201 C202 C203 C204 3(4) . . . . ?
C202 C203 C204 C205 -1(4) . . . . ?
C203 C204 C205 N52 0(3) . . . . ?
C203 C204 C205 C206 178(2) . . . . ?
N52 C205 C206 N62 -38(2) . . . . ?
C204 C205 C206 N62 144.6(18) . . . . ?
N52 C205 C206 C207 145.9(16) . . . . ?
C204 C205 C206 C207 -31(3) . . . . ?
N62 C206 C207 C208 -1(3) . . . . ?
C205 C206 C207 C208 175.4(18) . . . . ?
C206 C207 C208 C209 -2(3) . . . . ?
C207 C208 C209 C210 3(3) . . . . ?
C208 C209 C210 N62 -2(3) . . . . ?
N53 C301 C302 C303 4(3) . . . . ?
C301 C302 C303 C304 -4(4) . . . . ?
C302 C303 C304 C305 1(3) . . . . ?
C303 C304 C305 N53 1(2) . . . . ?
C303 C304 C305 C306 -175.0(14) . . . . ?
N53 C305 C306 N63 33(2) . . . . ?
C304 C305 C306 N63 -151.0(14) . . . . ?
N53 C305 C306 C307 -148.1(16) . . . . ?
C304 C305 C306 C307 28(2) . . . . ?
N63 C306 C307 C308 2(3) . . . . ?
C305 C306 C307 C308 -176.8(15) . . . . ?
C306 C307 C308 C309 -3(3) . . . . ?
C307 C308 C309 C310 3(3) . . . . ?
C308 C309 C310 N63 -1(3) . . . . ?
N38A C38A C38B N38B 2(5) . . . . ?
W3 C38A C38B N38B -177(5) . . . . ?
W3 C38A C38B N38A -179.6(18) . . . . ?
N38A C38A C38B W3 179.6(18) . . . . ?
N54 C401 C402 C403 -9(7) . . . . ?
C401 C402 C403 C404 28(12) . . . . ?
C402 C403 C404 C405 -33(12) . . . . ?
C403 C404 C405 C406 -176(5) . . . . ?
C403 C404 C405 N54 17(6) . . . . ?
N54 C405 C406 N64 22(6) . . . . ?
C404 C405 C406 N64 -143(3) . . . . ?
N54 C405 C406 C407 -152(3) . . . . ?
C404 C405 C406 C407 43(5) . . . . ?
N64 C406 C407 C408 1(5) . . . . ?
C405 C406 C407 C408 176(4) . . . . ?
C406 C407 C408 C409 3(5) . . . . ?
C407 C408 C409 C410 -7(5) . . . . ?
C408 C409 C410 N64 6(4) . . . . ?
N55 C501 C502 C503 -5(3) . . . . ?
C501 C502 C503 C504 6(3) . . . . ?
C502 C503 C504 C505 -4(3) . . . . ?
C503 C504 C505 N55 2(2) . . . . ?
C503 C504 C505 C506 178.3(15) . . . . ?
C504 C505 C506 N65 155.3(15) . . . . ?
N55 C505 C506 N65 -28(2) . . . . ?
C504 C505 C506 C507 -26(2) . . . . ?
N55 C505 C506 C507 150.3(16) . . . . ?
N65 C506 C507 C508 5(3) . . . . ?
C505 C506 C507 C508 -173.3(16) . . . . ?
C506 C507 C508 C509 -2(3) . . . . ?
C507 C508 C509 C510 -1(3) . . . . ?
C508 C509 C510 N65 1(3) . . . . ?
C38B C38A N38A N38B -1(3) . . . . ?
N38B C38B N38A C38A -178(5) . . . . ?
W3 C38B N38A C38A -0.4(18) . . . . ?
C38A C38B N38A N38B 178(5) . . . . ?
W3 C38B N38A N38B 177(5) . . . . ?
C38A C38B N38B N38A -1(3) . . . . ?
C204 C205 N52 O52 -180.0(15) . . . . ?
C206 C205 N52 O52 3(2) . . . . ?
C204 C205 N52 C201 -2(3) . . . . ?
C206 C205 N52 C201 -179.3(16) . . . . ?
C202 C201 N52 C205 4(3) . . . . ?
C202 C201 N52 O52 -178.1(18) . . . . ?
C302 C301 N53 C305 -1(3) . . . . ?
C302 C301 N53 O53 -179.2(17) . . . . ?
C304 C305 N53 C301 -1(2) . . . . ?
C306 C305 N53 C301 174.8(15) . . . . ?
C304 C305 N53 O53 176.8(12) . . . . ?
C306 C305 N53 O53 -7(2) . . . . ?
C402 C401 N54 O54 -178(3) . . . . ?
C402 C401 N54 C405 0(6) . . . . ?
C406 C405 N54 O54 8(5) . . . . ?
C404 C405 N54 O54 175(2) . . . . ?
C406 C405 N54 C401 -170(4) . . . . ?
C404 C405 N54 C401 -3(5) . . . . ?
C502 C501 N55 O55 -179.7(16) . . . . ?
C502 C501 N55 C505 2(3) . . . . ?
C504 C505 N55 O55 -178.4(14) . . . . ?
C506 C505 N55 O55 5(2) . . . . ?
C504 C505 N55 C501 0(2) . . . . ?
C506 C505 N55 C501 -177.2(14) . . . . ?
C209 C210 N62 C206 0(3) . . . . ?
C209 C210 N62 Co2 178.2(16) . . . . ?
C207 C206 N62 C210 1(2) . . . . ?
C205 C206 N62 C210 -174.5(16) . . . . ?
C207 C206 N62 Co2 -176.9(13) . . . . ?
C205 C206 N62 Co2 7(2) . . . . ?
C309 C310 N63 C306 0(2) . . . . ?
C309 C310 N63 Co3 174.8(12) . . . . ?
C307 C306 N63 C310 0(2) . . . . ?
C305 C306 N63 C310 178.6(13) . . . . ?
C307 C306 N63 Co3 -175.2(13) . . . . ?
C305 C306 N63 Co3 3.7(18) . . . . ?
C405 C406 N64 C410 -176(3) . . . . ?
C407 C406 N64 C410 -2(4) . . . . ?
C405 C406 N64 Co4 3(4) . . . . ?
C407 C406 N64 Co4 177(2) . . . . ?
C409 C410 N64 C406 -2(3) . . . . ?
C409 C410 N64 Co4 179.3(17) . . . . ?
C507 C506 N65 C510 -5(2) . . . . ?
C505 C506 N65 C510 173.2(15) . . . . ?
C507 C506 N65 Co5 174.7(13) . . . . ?
C505 C506 N65 Co5 -7(2) . . . . ?
C509 C510 N65 C506 2(3) . . . . ?
C509 C510 N65 Co5 -177.5(15) . . . . ?
C205 N52 O52 Co2 58.3(16) . . . . ?
C201 N52 O52 Co2 -119.9(14) . . . . ?
C301 N53 O53 Co3 126.1(14) . . . . ?
C305 N53 O53 Co3 -52.1(16) . . . . ?
C401 N54 O54 Co4 122(3) . . . . ?
C405 N54 O54 Co4 -56(3) . . . . ?
C501 N55 O55 Co5 -127.4(12) . . . . ?
C505 N55 O55 Co5 50.6(17) . . . . ?


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1429837'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_date             2015-11-17T21:45:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C164.50 H169.50 Co9 N72.50 O28.50 W6'
_chemical_formula_sum            'C164.50 H169.50 Co9 N72.50 O28.50 W6'
_chemical_formula_weight         5251.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.0923(3)
_cell_length_b                   20.3195(4)
_cell_length_c                   31.5482(6)
_cell_angle_alpha                72.4270(10)
_cell_angle_beta                 77.0630(10)
_cell_angle_gamma                68.6210(10)
_cell_volume                     10775.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    105628
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.457
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5158

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_number            105628
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             48842
_reflns_number_gt                42631
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+65.0670P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         48842
_refine_ls_number_parameters     2919
_refine_ls_number_restraints     138
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.178
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.164

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;
DFIX  1.45 C19S C18S
DFIX  1.17 0.002 N36S C36S
DFIX  1.44 0.002 C36S C37S
DFIX  2.50 0.005 N36S C37S
DFIX  1.45 O10S C10S
DFIX  1.45 O11S C10S
DFIX  1.15 N34S C34S
DFIX  1.15 N32S C32S
DFIX  1.45 O14S C14S
DFIX  1.15 N30S C30S
DFIX  1.45 C30S C31S
DFIX  2.60 0.05 N30S C31S
DFIX  1.45 C32S C33S
DFIX  2.60 0.05 C33S N32S
DFIX  1.15 C28S N28S
DFIX  1.45 C28S C29S
DFIX  2.60 0.04 N28S C29S
DFIX  1.45 O13S C13S
DFIX  0.95 H609 C609
DFIX  0.95 H703 C703
DFIX  0.95 H308 C308
DFIX  0.95 H909 C909
DFIX  0.95 H904 C904
DFIX  0.95 H309 C309
DFIX  0.95 H301 C301
DFIX  0.85 O72 H72
DFIX  2.10 H601 H29A
DFIX  0.85 O75 H75
DFIX  0.85 O73 H73
DFIX  0.85 C508 H508
DFIX  0.85 O74 H74
DFIX  0.85 O78 H998
DFIX  0.85 O76 H141
DFIX  0.85 O77 H77
DFIX  0.85 C203 H203
DFIX  0.85 O79 H79
DFIX  1.15 N26S C26S
DFIX  1.45 C26S C27S
DFIX  2.60 0.05 N26S C27S
DELU  0.003 N32S C32S C33S
DELU  0.01 C5S O5S
DELU  0.003 N36S C36S C37S
DELU  0.01 C6S O6S
DELU  0.005 C14S O14S C13S O13S
DELU  0.01 C12S O12S
DELU  0.005 C4S O4S
DELU  0.01 O10S C10S O11S
DELU  0.01 N30S C30S C31S
DELU  0.01 N26S C26S C27S
DELU  0.01 C29S C28S N28S
DELU  0.01 C38A C38B
DELU  0.005 C502 C501 C505 C504 C503
DELU  0.005 C225 N38B
ISOR  0.01 O14S O13S C29S C38B C502 C503
ISOR  0.005 N32S C5S C4S N36S C13S
The crystal structure contains the significant structural disorder related to 
carbon and hydrogen atoms of some 2,2'-bpmo ligands,
and some crystallization solvent molecules of methanol and acetonitrile.
Thus, in order to maintain the proper geometries, and to ensure the convergence of the
refinement process, following restrains were added:
a) DFIX restraints for O-C, N-C, and C-C bonds of some crystallization methanol and acetonitrile molecules,
b) DFIX restraints for C-H and O-H bonds involved some of the independently found hydrogen atoms of 2,2'-bpmo ligands,
c) DELU and ISOR restraints on thermal ellipsoids of some carbon atoms of 2,2'-bpmo ligands, 
and O/C/N atoms of some crystallization methanol and acetonitrile molecules.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5 0.5 1 0.00904(16) Uani 1 2 d S . P . .
Co2 Co 0.67417(4) 0.53713(4) 1.13101(2) 0.01490(13) Uani 1 1 d . . . . .
Co3 Co 0.71582(4) 0.43627(4) 0.82894(2) 0.01601(13) Uani 1 1 d . . . . .
Co4 Co 0.63944(4) 0.74730(4) 0.90921(2) 0.01517(13) Uani 1 1 d . . . . .
Co5 Co 0.76829(4) 0.20386(4) 1.05370(2) 0.01593(13) Uani 1 1 d . . . . .
Co6 Co 0.69426(3) 0.22775(4) 0.46623(2) 0.01368(12) Uani 1 1 d . . . . .
Co7 Co 0.75697(3) -0.03012(4) 0.66569(2) 0.01386(12) Uani 1 1 d . . . . .
Co8 Co 1.11483(4) 0.03060(4) 0.66189(2) 0.01344(12) Uani 1 1 d . . . . .
Co9 Co 1.02345(4) 0.31681(4) 0.45415(2) 0.01540(13) Uani 1 1 d . . . . .
Co10 Co 1 0 0.5 0.00897(16) Uani 1 2 d S . P . .
W1 W 0.79799(2) 0.46705(2) 0.97304(2) 0.01240(4) Uani 1 1 d . . . . .
W2 W 0.53619(2) 0.33138(2) 1.16576(2) 0.01180(4) Uani 1 1 d . . . . .
W5 W 0.85223(2) 0.20158(2) 0.59602(2) 0.01174(4) Uani 1 1 d . . . . .
W4 W 0.74846(2) -0.06212(2) 0.50400(2) 0.01239(4) Uani 1 1 d . . . . .
W3 W 0.56640(2) 0.25743(2) 0.94235(2) 0.01404(4) Uani 1 1 d . . . . .
W6 W 0.94979(2) 0.20165(2) 0.34539(2) 0.01134(4) Uani 1 1 d . . . . .
C11 C 0.6785(3) 0.4798(3) 0.98425(15) 0.0149(9) Uani 1 1 d . . . . .
C12 C 0.7517(3) 0.5089(3) 1.03226(16) 0.0156(9) Uani 1 1 d . . . . .
C13 C 0.7717(3) 0.4569(3) 0.91221(16) 0.0193(10) Uani 1 1 d . . . . .
C14 C 0.7360(3) 0.5791(3) 0.94434(17) 0.0179(10) Uani 1 1 d . . . . .
C15 C 0.7846(3) 0.3625(3) 1.00551(17) 0.0212(11) Uani 1 1 d . . . . .
C16 C 0.8803(3) 0.4160(3) 1.02026(18) 0.0246(11) Uani 1 1 d . . . . .
C17 C 0.8968(3) 0.3935(3) 0.94259(19) 0.0253(11) Uani 1 1 d . . . . .
C18 C 0.8739(3) 0.5297(4) 0.9468(3) 0.0406(16) Uani 1 1 d . . . . .
C201 C 0.7976(3) 0.6658(3) 1.0761(2) 0.0322(13) Uani 1 1 d . . . . .
H201 H 0.7577 0.71 1.0777 0.039 Uiso 1 1 calc R U . . .
C202 C 0.8599(4) 0.6659(4) 1.0446(3) 0.0440(18) Uani 1 1 d . . . . .
C203 C 0.9171(3) 0.6010(4) 1.0420(2) 0.0374(16) Uani 1 1 d D . . . .
C204 C 0.9119(3) 0.5373(4) 1.0718(2) 0.0274(12) Uani 1 1 d . . . . .
C205 C 0.8491(3) 0.5371(3) 1.10503(18) 0.0205(10) Uani 1 1 d . . . . .
C206 C 0.8440(3) 0.4701(3) 1.13919(17) 0.0192(10) Uani 1 1 d . . . . .
C207 C 0.9111(3) 0.4207(3) 1.15586(19) 0.0258(12) Uani 1 1 d . . . . .
C208 C 0.9088(3) 0.3573(3) 1.1876(2) 0.0306(13) Uani 1 1 d . . . . .
C209 C 0.8400(3) 0.3434(3) 1.20132(19) 0.0262(12) Uani 1 1 d . . . . .
C210 C 0.7765(3) 0.3945(3) 1.18349(17) 0.0203(10) Uani 1 1 d . . . . .
C21 C 0.5256(3) 0.3894(3) 1.09697(14) 0.0120(9) Uani 1 1 d . . . . .
C22 C 0.5903(3) 0.4150(3) 1.15122(15) 0.0154(9) Uani 1 1 d . . . . .
C23 C 0.6344(3) 0.2753(3) 1.12562(16) 0.0171(10) Uani 1 1 d . . . . .
C24 C 0.4560(3) 0.2986(3) 1.14424(16) 0.0161(9) Uani 1 1 d . . . . .
C25 C 0.4384(3) 0.4285(3) 1.16393(14) 0.0150(9) Uani 1 1 d . . . . .
C26 C 0.5532(3) 0.2156(3) 1.19666(16) 0.0173(10) Uani 1 1 d . . . . .
C27 C 0.4703(3) 0.3284(3) 1.23150(15) 0.0170(10) Uani 1 1 d . . . . .
C28 C 0.6236(3) 0.2958(3) 1.20917(15) 0.0183(10) Uani 1 1 d . . . . .
C301 C 0.8383(4) 0.2377(4) 0.8402(2) 0.0394(16) Uani 1 1 d D . . . .
C302 C 0.8246(5) 0.1732(4) 0.8456(2) 0.048(2) Uani 1 1 d . . . . .
C303 C 0.7729(5) 0.1712(4) 0.8219(2) 0.0426(17) Uani 1 1 d . . . . .
C304 C 0.7369(4) 0.2346(4) 0.7923(2) 0.0368(15) Uani 1 1 d . . . . .
C305 C 0.7510(3) 0.2986(3) 0.78725(18) 0.0281(12) Uani 1 1 d . . . . .
C306 C 0.7126(3) 0.3678(3) 0.75531(18) 0.0279(12) Uani 1 1 d . . . . .
C307 C 0.7062(5) 0.3639(4) 0.7128(2) 0.0436(17) Uani 1 1 d . . . . .
C308 C 0.6693(5) 0.4271(4) 0.6836(3) 0.056(2) Uani 1 1 d D . . . .
C309 C 0.6371(5) 0.4910(4) 0.6980(2) 0.0465(18) Uani 1 1 d D . . . .
C310 C 0.6466(3) 0.4904(3) 0.74079(19) 0.0291(12) Uani 1 1 d . . . . .
C31 C 0.5405(3) 0.3600(2) 0.95947(14) 0.0129(9) Uani 1 1 d . . . . .
C32 C 0.6373(3) 0.3181(3) 0.89499(16) 0.0190(10) Uani 1 1 d . . . . .
C33 C 0.6407(3) 0.2360(3) 0.99124(16) 0.0184(10) Uani 1 1 d . . . . .
C34 C 0.4666(3) 0.3320(3) 0.91214(16) 0.0167(9) Uani 1 1 d . . . . .
C35 C 0.4877(3) 0.2573(3) 1.00433(17) 0.0201(10) Uani 1 1 d . . . . .
C36 C 0.5726(3) 0.2337(4) 0.8786(2) 0.0395(16) Uani 1 1 d . . . . .
C37 C 0.6648(3) 0.1637(3) 0.9360(2) 0.0276(12) Uani 1 1 d . . . . .
C38A C 0.5305(7) 0.1612(8) 0.9684(5) 0.028(3) Uani 0.5 1 d . U P . .
C38B C 0.5110(9) 0.1794(9) 0.9467(6) 0.040(4) Uani 0.5 1 d . U P . .
C401 C 0.5795(4) 0.9532(4) 0.9038(3) 0.0416(16) Uani 1 1 d . . . . .
C402 C 0.6088(5) 1.0030(5) 0.9076(4) 0.063(2) Uani 1 1 d . . . . .
C403 C 0.6836(5) 0.9969(4) 0.8900(3) 0.059(2) Uani 1 1 d . . . . .
C404 C 0.7264(4) 0.9411(4) 0.8696(3) 0.0382(15) Uani 1 1 d . . . . .
C405 C 0.6948(3) 0.8916(3) 0.86562(19) 0.0264(12) Uani 1 1 d . . . . .
C406 C 0.7403(3) 0.8321(3) 0.84253(17) 0.0199(10) Uani 1 1 d . . . . .
C407 C 0.7956(3) 0.8442(4) 0.8070(2) 0.0306(13) Uani 1 1 d . . . . .
C408 C 0.8404(3) 0.7904(4) 0.78574(19) 0.0333(15) Uani 1 1 d . . . . .
C409 C 0.8304(3) 0.7225(4) 0.8014(2) 0.0321(13) Uani 1 1 d . . . . .
C410 C 0.7739(3) 0.7131(3) 0.83716(19) 0.0247(11) Uani 1 1 d . . . . .
C41 C 0.8466(3) -0.0297(3) 0.49850(15) 0.0131(9) Uani 1 1 d . . . . .
C42 C 0.7562(3) -0.0575(3) 0.57030(16) 0.0160(9) Uani 1 1 d . . . . .
C43 C 0.7132(3) 0.0546(3) 0.49413(16) 0.0156(9) Uani 1 1 d . . . . .
C44 C 0.8119(3) -0.0697(3) 0.43884(16) 0.0162(9) Uani 1 1 d . . . . .
C45 C 0.8400(3) -0.1621(3) 0.52422(15) 0.0160(9) Uani 1 1 d . . . . .
C46 C 0.6416(3) -0.0592(4) 0.54625(18) 0.0277(12) Uani 1 1 d . . . . .
C47 C 0.7218(3) -0.1517(3) 0.4953(2) 0.0278(12) Uani 1 1 d . . . . .
C48 C 0.6657(3) -0.0139(3) 0.45703(17) 0.0200(10) Uani 1 1 d . . . . .
C501 C 0.8268(5) -0.0026(5) 1.0618(5) 0.105(5) Uani 1 1 d . U . . .
H501 H 0.778 -0.0042 1.0609 0.126 Uiso 1 1 calc R U . . .
C502 C 0.8913(6) -0.0545(6) 1.0471(5) 0.090(3) Uani 1 1 d . U . . .
H502 H 0.8868 -0.0884 1.0335 0.108 Uiso 1 1 calc R U . . .
C503 C 0.9621(5) -0.0561(6) 1.0525(4) 0.084(3) Uani 1 1 d . U . . .
H503 H 1.007 -0.0908 1.0424 0.1 Uiso 1 1 calc R U . . .
C504 C 0.9660(4) -0.0061(5) 1.0729(4) 0.070(3) Uani 1 1 d . U . . .
H504 H 1.0137 -0.0092 1.0791 0.084 Uiso 1 1 calc R U . . .
C505 C 0.9012(4) 0.0485(4) 1.0846(3) 0.0436(17) Uani 1 1 d . U . . .
C506 C 0.9063(3) 0.1055(3) 1.10275(18) 0.0202(10) Uani 1 1 d . . . . .
C507 C 0.9621(3) 0.0856(3) 1.13072(19) 0.0253(12) Uani 1 1 d . . . . .
C508 C 0.9708(3) 0.1390(4) 1.14597(19) 0.0294(13) Uani 1 1 d D . . . .
C509 C 0.9246(3) 0.2096(3) 1.13349(19) 0.0253(11) Uani 1 1 d . . . . .
C510 C 0.8702(3) 0.2254(3) 1.10588(17) 0.0210(10) Uani 1 1 d . . . . .
C51 C 0.9160(3) 0.1256(2) 0.55515(15) 0.0126(9) Uani 1 1 d . . . . .
C52 C 0.7809(3) 0.2135(3) 0.54747(16) 0.0165(9) Uani 1 1 d . . . . .
C53 C 0.8183(3) 0.1049(3) 0.62147(16) 0.0180(10) Uani 1 1 d . . . . .
C54 C 0.9087(3) 0.2590(3) 0.53747(15) 0.0143(9) Uani 1 1 d . . . . .
C55 C 0.9515(3) 0.1310(3) 0.62858(15) 0.0135(9) Uani 1 1 d . . . . .
C56 C 0.8932(3) 0.2686(3) 0.62014(17) 0.0211(10) Uani 1 1 d . . . . .
C57 C 0.7613(3) 0.3038(3) 0.59227(17) 0.0208(10) Uani 1 1 d . . . . .
C58 C 0.7991(3) 0.1937(3) 0.66532(17) 0.0229(11) Uani 1 1 d . . . . .
C601 C 0.5250(4) 0.1749(5) 0.5418(3) 0.0468(19) Uani 1 1 d . . . . .
C602 C 0.4895(4) 0.1238(5) 0.5466(3) 0.058(2) Uani 1 1 d . . . . .
H602 H 0.4717 0.0995 0.5755 0.07 Uiso 1 1 calc R U . . .
C603 C 0.4806(4) 0.1091(5) 0.5091(3) 0.059(2) Uani 1 1 d . . . . .
H603 H 0.457 0.0739 0.512 0.07 Uiso 1 1 calc R U . . .
C604 C 0.5050(3) 0.1439(4) 0.4680(3) 0.0442(18) Uani 1 1 d . . . . .
C605 C 0.5403(3) 0.1954(3) 0.4632(2) 0.0314(13) Uani 1 1 d . . . . .
C606 C 0.5665(3) 0.2343(3) 0.4185(2) 0.0301(13) Uani 1 1 d . . . . .
C607 C 0.5226(4) 0.2565(5) 0.3834(3) 0.050(2) Uani 1 1 d . . . . .
C608 C 0.5492(5) 0.2919(6) 0.3413(3) 0.060(2) Uani 1 1 d . . . . .
C609 C 0.6175(5) 0.3046(5) 0.3342(2) 0.0499(19) Uani 1 1 d D . . . .
C610 C 0.6573(3) 0.2811(4) 0.37051(19) 0.0322(13) Uani 1 1 d . . . . .
C61 C 0.9823(3) 0.1209(3) 0.40657(14) 0.0130(9) Uani 1 1 d . . . . .
C62 C 0.9698(3) 0.2604(3) 0.38591(15) 0.0141(9) Uani 1 1 d . . . . .
C63 C 0.8509(3) 0.2082(3) 0.39639(16) 0.0156(9) Uani 1 1 d . . . . .
C64 C 1.0691(3) 0.1399(3) 0.33416(15) 0.0145(9) Uani 1 1 d . . . . .
C65 C 0.9184(3) 0.1092(3) 0.34607(16) 0.0167(9) Uani 1 1 d . . . . .
C66 C 0.8560(3) 0.2939(3) 0.32019(17) 0.0224(11) Uani 1 1 d . . . . .
C67 C 1.0014(3) 0.2820(3) 0.30055(15) 0.0183(10) Uani 1 1 d . . . . .
C68 C 0.9609(3) 0.1915(3) 0.27728(16) 0.0156(9) Uani 1 1 d . . . . .
C701 C 0.6635(4) 0.0688(3) 0.76334(19) 0.0294(12) Uani 1 1 d . . . . .
C702 C 0.5937(4) 0.0950(4) 0.7868(3) 0.0449(18) Uani 1 1 d . . . . .
C703 C 0.5421(4) 0.0571(4) 0.7958(3) 0.0448(17) Uani 1 1 d D . . . .
C704 C 0.5614(3) -0.0048(4) 0.7806(2) 0.0326(14) Uani 1 1 d . . . . .
C705 C 0.6329(3) -0.0314(3) 0.75751(18) 0.0219(11) Uani 1 1 d . . . . .
C706 C 0.6554(3) -0.1003(3) 0.74258(16) 0.0182(10) Uani 1 1 d . . . . .
C707 C 0.6271(3) -0.1554(3) 0.76928(17) 0.0213(11) Uani 1 1 d . . . . .
C708 C 0.6433(3) -0.2178(3) 0.75513(17) 0.0258(12) Uani 1 1 d . . . . .
C709 C 0.6882(4) -0.2238(3) 0.7145(2) 0.0292(12) Uani 1 1 d . . . . .
C710 C 0.7165(3) -0.1675(3) 0.68997(17) 0.0215(11) Uani 1 1 d . . . . .
C72 C 0.5483(4) 0.5520(5) 1.2156(3) 0.057(2) Uani 1 1 d . . . . .
H72A H 0.5388 0.5555 1.2468 0.086 Uiso 1 1 calc R U . . .
H72B H 0.515 0.5956 1.1977 0.086 Uiso 1 1 calc R U . . .
H72C H 0.5382 0.5088 1.2142 0.086 Uiso 1 1 calc R U . . .
C73 C 0.7525(4) 0.5842(4) 0.7790(3) 0.056(2) Uani 1 1 d . . . . .
H73A H 0.7886 0.6045 0.7566 0.084 Uiso 1 1 calc R U . . .
H73B H 0.7019 0.6068 0.7693 0.084 Uiso 1 1 calc R U . . .
H73C H 0.751 0.5939 0.8078 0.084 Uiso 1 1 calc R U . . .
C74 C 0.6800(4) 0.7764(6) 0.9933(2) 0.066(3) Uani 1 1 d . . . . .
H74A H 0.717 0.7907 1.0025 0.099 Uiso 1 1 calc R U . . .
H74B H 0.6294 0.8117 0.9976 0.099 Uiso 1 1 calc R U . . .
H74C H 0.68 0.7279 1.0115 0.099 Uiso 1 1 calc R U . . .
C75 C 0.8401(4) 0.1949(6) 0.9540(2) 0.065(3) Uani 1 1 d . . . . .
H75A H 0.8847 0.1727 0.9346 0.097 Uiso 1 1 calc R U . . .
H75B H 0.7965 0.1832 0.9506 0.097 Uiso 1 1 calc R U . . .
H75C H 0.8289 0.2479 0.9456 0.097 Uiso 1 1 calc R U . . .
C76 C 0.7311(5) 0.3753(4) 0.4477(4) 0.066(3) Uani 1 1 d . . . . .
H76A H 0.7098 0.428 0.436 0.099 Uiso 1 1 calc R U . . .
H76B H 0.7397 0.3649 0.4788 0.099 Uiso 1 1 calc R U . . .
H76C H 0.7793 0.3567 0.4295 0.099 Uiso 1 1 calc R U . . .
C77 C 0.6277(5) 0.1249(4) 0.6438(3) 0.062(2) Uani 1 1 d . . . . .
H77C H 0.5726 0.1475 0.6451 0.092 Uiso 1 1 calc R U . . .
H77A H 0.6469 0.144 0.6623 0.092 Uiso 1 1 calc R U . . .
H77B H 0.6513 0.136 0.6127 0.092 Uiso 1 1 calc R U . . .
C78 C 1.2696(4) -0.1028(4) 0.6595(3) 0.055(2) Uani 1 1 d . . . . .
H78A H 1.321 -0.1211 0.6678 0.082 Uiso 1 1 calc R U . . .
H78B H 1.2431 -0.1383 0.6753 0.082 Uiso 1 1 calc R U . . .
H78C H 1.2724 -0.0954 0.6271 0.082 Uiso 1 1 calc R U . . .
C79 C 1.1420(4) 0.3178(4) 0.3658(2) 0.0389(16) Uani 1 1 d . . . . .
H79A H 1.1767 0.343 0.3459 0.058 Uiso 1 1 calc R U . . .
H79B H 1.1708 0.2669 0.378 0.058 Uiso 1 1 calc R U . . .
H79C H 1.104 0.3195 0.3488 0.058 Uiso 1 1 calc R U . . .
C801 C 1.1613(3) -0.0915(3) 0.77464(17) 0.0242(11) Uani 1 1 d . . . . .
C802 C 1.2192(3) -0.1181(4) 0.80059(19) 0.0306(13) Uani 1 1 d . . . . .
C803 C 1.2549(3) -0.0705(4) 0.80300(19) 0.0332(14) Uani 1 1 d . . . . .
C804 C 1.2312(3) 0.0011(4) 0.77916(19) 0.0299(13) Uani 1 1 d . . . . .
C805 C 1.1732(3) 0.0267(3) 0.75321(16) 0.0200(10) Uani 1 1 d . . . . .
C806 C 1.1503(3) 0.1026(3) 0.72503(17) 0.0211(11) Uani 1 1 d . . . . .
C807 C 1.1518(4) 0.1595(4) 0.7400(2) 0.0351(14) Uani 1 1 d . . . . .
C808 C 1.1336(5) 0.2295(4) 0.7131(3) 0.0456(18) Uani 1 1 d . . . . .
C809 C 1.1140(4) 0.2420(4) 0.6713(2) 0.0407(16) Uani 1 1 d . . . . .
C810 C 1.1135(4) 0.1829(3) 0.65797(19) 0.0275(12) Uani 1 1 d . . . . .
C901 C 0.8317(3) 0.4708(3) 0.4665(3) 0.0370(15) Uani 1 1 d . . . . .
H901 H 0.8199 0.4764 0.4377 0.044 Uiso 1 1 calc R U . . .
C902 C 0.7735(4) 0.4926(4) 0.4994(3) 0.048(2) Uani 1 1 d . . . . .
H902 H 0.7224 0.513 0.4932 0.058 Uiso 1 1 calc R U . . .
C903 C 0.7909(4) 0.4840(4) 0.5411(3) 0.0443(18) Uani 1 1 d . . . . .
C904 C 0.8650(4) 0.4541(3) 0.5487(2) 0.0379(16) Uani 1 1 d D . . . .
C905 C 0.9234(3) 0.4332(3) 0.51514(19) 0.0260(12) Uani 1 1 d . . . . .
C906 C 1.0040(3) 0.4031(3) 0.52366(18) 0.0236(11) Uani 1 1 d . . . . .
C907 C 1.0249(4) 0.4244(3) 0.5557(2) 0.0314(13) Uani 1 1 d . . . . .
C908 C 1.0995(4) 0.3941(3) 0.5658(2) 0.0347(15) Uani 1 1 d . . . . .
C909 C 1.1504(4) 0.3457(3) 0.5429(2) 0.0354(14) Uani 1 1 d D . . . .
C910 C 1.1265(3) 0.3278(3) 0.5107(2) 0.0274(12) Uani 1 1 d . . . . .
N11 N 0.6151(2) 0.4883(2) 0.98962(13) 0.0153(8) Uani 1 1 d . . . . .
N12 N 0.7249(2) 0.5272(2) 1.06505(14) 0.0170(8) Uani 1 1 d . . . . .
N13 N 0.7565(2) 0.4494(3) 0.88153(14) 0.0215(9) Uani 1 1 d . . . . .
N14 N 0.7022(2) 0.6387(3) 0.93026(15) 0.0242(10) Uani 1 1 d . . . . .
N15 N 0.7775(2) 0.3065(3) 1.02343(16) 0.0253(10) Uani 1 1 d . . . . .
N16 N 0.9233(3) 0.3860(3) 1.04617(17) 0.0323(11) Uani 1 1 d . . . . .
N17 N 0.9483(3) 0.3525(3) 0.92764(19) 0.0376(13) Uani 1 1 d . . . . .
N18 N 0.9123(3) 0.5673(3) 0.9316(3) 0.069(3) Uani 1 1 d . . . . .
N21 N 0.5172(2) 0.4232(2) 1.06112(14) 0.0154(8) Uani 1 1 d . . . . .
N22 N 0.6202(2) 0.4582(2) 1.14190(14) 0.0178(8) Uani 1 1 d . . . . .
N23 N 0.6857(2) 0.2450(2) 1.10394(13) 0.0160(8) Uani 1 1 d . . . . .
N24 N 0.4178(2) 0.2805(2) 1.13003(14) 0.0191(9) Uani 1 1 d . . . . .
N25 N 0.3841(2) 0.4777(2) 1.16484(14) 0.0179(8) Uani 1 1 d . . . . .
N26 N 0.5594(3) 0.1555(3) 1.21249(16) 0.0254(10) Uani 1 1 d . . . . .
N27 N 0.4340(3) 0.3271(3) 1.26578(14) 0.0239(10) Uani 1 1 d . . . . .
N28 N 0.6709(3) 0.2771(3) 1.23123(16) 0.0282(10) Uani 1 1 d . . . . .
N31 N 0.5255(2) 0.4140(2) 0.96904(13) 0.0157(8) Uani 1 1 d . . . . .
N32 N 0.6690(2) 0.3556(2) 0.87078(13) 0.0181(9) Uani 1 1 d . . . . .
N33 N 0.6826(2) 0.2230(3) 1.01574(15) 0.0238(10) Uani 1 1 d . . . . .
N34 N 0.4172(2) 0.3753(2) 0.89423(14) 0.0190(9) Uani 1 1 d . . . . .
N35 N 0.4465(2) 0.2568(3) 1.03615(15) 0.0256(10) Uani 1 1 d . . . . .
N36 N 0.5756(4) 0.2210(4) 0.8452(2) 0.060(2) Uani 1 1 d . . . . .
N37 N 0.7168(3) 0.1121(3) 0.9342(2) 0.0438(14) Uani 1 1 d . . . . .
N38A N 0.5120(8) 0.1103(7) 0.9823(5) 0.045(3) Uani 0.5 1 d . . P . .
N38B N 0.4823(10) 0.1374(9) 0.9500(8) 0.082(6) Uani 0.5 1 d . . P . .
N41 N 0.8973(2) -0.0107(2) 0.49599(13) 0.0147(8) Uani 1 1 d . . . . .
N42 N 0.7587(2) -0.0530(2) 0.60537(14) 0.0189(9) Uani 1 1 d . . . . .
N43 N 0.7013(2) 0.1168(2) 0.48616(14) 0.0194(9) Uani 1 1 d . . . . .
N44 N 0.8443(2) -0.0700(2) 0.40371(13) 0.0189(9) Uani 1 1 d . . . . .
N45 N 0.8892(2) -0.2152(2) 0.53291(14) 0.0195(9) Uani 1 1 d . . . . .
N46 N 0.5869(3) -0.0600(4) 0.57008(19) 0.0461(16) Uani 1 1 d . . . . .
N47 N 0.7060(3) -0.1991(3) 0.4915(2) 0.0438(15) Uani 1 1 d . . . . .
N48 N 0.6239(3) 0.0111(3) 0.43058(16) 0.0292(11) Uani 1 1 d . . . . .
N51 N 0.9470(2) 0.0834(2) 0.53395(13) 0.0156(8) Uani 1 1 d . . . . .
N52 N 0.7453(2) 0.2202(2) 0.52073(14) 0.0181(8) Uani 1 1 d . . . . .
N53 N 0.8014(3) 0.0536(2) 0.63554(14) 0.0215(9) Uani 1 1 d . . . . .
N54 N 0.9438(2) 0.2841(2) 0.50633(15) 0.0197(9) Uani 1 1 d . . . . .
N55 N 1.0045(2) 0.0959(2) 0.64575(14) 0.0184(9) Uani 1 1 d . . . . .
N56 N 0.9156(3) 0.3036(3) 0.63319(18) 0.0341(12) Uani 1 1 d . . . . .
N57 N 0.7119(3) 0.3581(3) 0.59123(17) 0.0317(11) Uani 1 1 d . . . . .
N58 N 0.7714(3) 0.1860(3) 0.70166(17) 0.0349(12) Uani 1 1 d . . . . .
N61 N 0.9957(2) 0.0777(2) 0.43891(14) 0.0165(8) Uani 1 1 d . . . . .
N62 N 0.9846(2) 0.2881(2) 0.40774(14) 0.0187(9) Uani 1 1 d . . . . .
N63 N 0.7982(2) 0.2116(2) 0.42282(14) 0.0185(9) Uani 1 1 d . . . . .
N64 N 1.1322(2) 0.1066(2) 0.32891(13) 0.0178(8) Uani 1 1 d . . . . .
N65 N 0.9036(2) 0.0591(2) 0.34697(14) 0.0194(9) Uani 1 1 d . . . . .
N66 N 0.8067(3) 0.3448(3) 0.30679(16) 0.0345(12) Uani 1 1 d . . . . .
N67 N 1.0297(3) 0.3227(3) 0.27790(15) 0.0274(10) Uani 1 1 d . . . . .
N68 N 0.9685(3) 0.1845(3) 0.24169(15) 0.0243(10) Uani 1 1 d . . . . .
N82 N 0.7930(2) 0.6019(2) 1.10515(15) 0.0208(9) Uani 1 1 d . . . . .
N83 N 0.8003(3) 0.2998(3) 0.81197(16) 0.0280(10) Uani 1 1 d . . . . .
N84 N 0.6215(3) 0.8990(2) 0.88325(15) 0.0222(9) Uani 1 1 d . . . . .
N85 N 0.8328(3) 0.0496(3) 1.0771(2) 0.0434(15) Uani 1 1 d . . . . .
N86 N 0.5494(2) 0.2098(3) 0.50073(16) 0.0265(10) Uani 1 1 d . . . . .
N87 N 0.6825(2) 0.0070(2) 0.74940(14) 0.0210(9) Uani 1 1 d . . . . .
N88 N 1.1381(2) -0.0198(2) 0.75231(14) 0.0184(8) Uani 1 1 d . . . . .
N89 N 0.9039(3) 0.4422(2) 0.47417(16) 0.0248(10) Uani 1 1 d . . . . .
N92 N 0.7767(2) 0.4578(2) 1.15318(13) 0.0162(8) Uani 1 1 d . . . . .
N93 N 0.6838(2) 0.4288(2) 0.76938(14) 0.0209(9) Uani 1 1 d . . . . .
N94 N 0.7294(2) 0.7662(2) 0.85716(14) 0.0187(9) Uani 1 1 d . . . . .
N95 N 0.8612(2) 0.1744(2) 1.09068(14) 0.0174(8) Uani 1 1 d . . . . .
N96 N 0.6331(2) 0.2471(3) 0.41189(15) 0.0223(9) Uani 1 1 d . . . . .
N97 N 0.7009(2) -0.1064(2) 0.70315(14) 0.0178(8) Uani 1 1 d . . . . .
N98 N 1.1315(2) 0.1144(2) 0.68363(14) 0.0204(9) Uani 1 1 d . . . . .
N99 N 1.0554(2) 0.3545(2) 0.50139(15) 0.0215(9) Uani 1 1 d . . . . .
O72 O 0.6262(2) 0.5462(2) 1.19822(12) 0.0266(8) Uani 1 1 d D . . . .
O73 O 0.7754(2) 0.5083(2) 0.78373(14) 0.0303(9) Uani 1 1 d D . . . .
O74 O 0.7000(2) 0.7749(2) 0.94723(12) 0.0249(8) Uani 1 1 d D . . . .
O75 O 0.8551(2) 0.1665(3) 1.00091(14) 0.0377(11) Uani 1 1 d D . . . .
O76 O 0.6799(3) 0.3411(2) 0.44574(15) 0.0278(9) Uani 1 1 d . . . . .
O77 O 0.6457(2) 0.0472(2) 0.66056(13) 0.0249(8) Uani 1 1 d D . . . .
O78 O 1.2293(2) -0.0355(2) 0.67156(13) 0.0243(8) Uani 1 1 d . . . . .
O79 O 1.1049(2) 0.3528(2) 0.40184(13) 0.0261(8) Uani 1 1 d D . . . .
O82 O 0.7292(2) 0.6048(2) 1.13456(12) 0.0218(8) Uani 1 1 d . . . . .
O83 O 0.8132(2) 0.3604(2) 0.81022(14) 0.0297(9) Uani 1 1 d . . . . .
O84 O 0.58760(19) 0.85391(19) 0.88061(12) 0.0205(7) Uani 1 1 d . . . . .
O85 O 0.7685(2) 0.1013(2) 1.08637(14) 0.0264(8) Uani 1 1 d . . . . .
O86 O 0.5850(2) 0.2575(2) 0.49778(12) 0.0240(8) Uani 1 1 d . . . . .
O87 O 0.75244(19) -0.0155(2) 0.72783(11) 0.0180(7) Uani 1 1 d . . . . .
O88 O 1.07980(18) 0.00244(19) 0.72870(11) 0.0168(7) Uani 1 1 d . . . . .
O89 O 0.9564(2) 0.4237(2) 0.44015(12) 0.0227(8) Uani 1 1 d . . . . .
C1S C 0.5285(6) 0.1272(6) 1.3217(3) 0.080(3) Uani 1 1 d . . . . .
H1A H 0.5374 0.1058 1.3531 0.119 Uiso 1 1 calc R U . . .
H1B H 0.4746 0.1551 1.3204 0.119 Uiso 1 1 calc R U . . .
H1C H 0.5591 0.1595 1.3073 0.119 Uiso 1 1 calc R U . . .
O1S O 0.5497(3) 0.0695(3) 1.29865(19) 0.0586(15) Uani 1 1 d . . . . .
C2S C 0.9046(4) 0.7487(4) 0.9062(3) 0.0438(17) Uani 1 1 d . . . . .
H2A H 0.8895 0.7994 0.908 0.066 Uiso 1 1 calc R U . . .
H2C H 0.9074 0.7473 0.8751 0.066 Uiso 1 1 calc R U . . .
H2B H 0.9545 0.7219 0.9165 0.066 Uiso 1 1 calc R U . . .
O2S O 0.8512(2) 0.7165(3) 0.93332(17) 0.0444(12) Uani 1 1 d . . . . .
C3S C 0.9464(7) 0.4985(6) 0.8164(4) 0.087(4) Uani 1 1 d . . . . .
H3B H 0.9015 0.528 0.8324 0.13 Uiso 1 1 calc R U . . .
H3C H 0.975 0.5299 0.7963 0.13 Uiso 1 1 calc R U . . .
H3A H 0.9785 0.4609 0.8381 0.13 Uiso 1 1 calc R U . . .
O3S O 0.9235(3) 0.4655(4) 0.7913(2) 0.076(2) Uani 1 1 d . . . . .
C4S C 0.3712(13) 0.3261(12) 0.5280(8) 0.199(9) Uani 1 1 d . U . . .
H4A H 0.3982 0.3618 0.52 0.298 Uiso 1 1 calc R U . . .
H4B H 0.3982 0.2821 0.5489 0.298 Uiso 1 1 calc R U . . .
H4C H 0.3196 0.3469 0.5422 0.298 Uiso 1 1 calc R U . . .
O4S O 0.3672(6) 0.3061(6) 0.4852(4) 0.136(4) Uani 1 1 d . U . . .
C5S C 0.3007(14) 0.3457(14) 0.3968(9) 0.233(10) Uani 1 1 d . U . . .
H5C H 0.3178 0.2959 0.4153 0.35 Uiso 1 1 calc R U . . .
H5A H 0.3109 0.3448 0.3651 0.35 Uiso 1 1 calc R U . . .
H5B H 0.2461 0.3676 0.405 0.35 Uiso 1 1 calc R U . . .
O5S O 0.3451(6) 0.3928(6) 0.4051(4) 0.135(4) Uani 1 1 d . U . . .
C6S C 0.4830(10) 0.4323(12) 0.4200(10) 0.252(16) Uani 1 1 d . U . . .
H6A H 0.4704 0.3976 0.4472 0.379 Uiso 1 1 calc R U . . .
H6B H 0.4893 0.4132 0.3938 0.379 Uiso 1 1 calc R U . . .
H6C H 0.4419 0.479 0.4171 0.379 Uiso 1 1 calc R U . . .
O6S O 0.5484(5) 0.4421(5) 0.4223(4) 0.136(4) Uani 1 1 d . U . . .
C7S C 0.6748(5) -0.0999(5) 0.3600(3) 0.067(3) Uani 1 1 d . . . . .
H7B H 0.7213 -0.1412 0.358 0.1 Uiso 1 1 calc R U . . .
H7C H 0.6316 -0.1122 0.3566 0.1 Uiso 1 1 calc R U . . .
H7A H 0.6664 -0.089 0.3893 0.1 Uiso 1 1 calc R U . . .
O7S O 0.6822(3) -0.0381(3) 0.3256(2) 0.0646(16) Uani 1 1 d . . . . .
C8S C 1.0189(7) 0.2060(6) 1.0132(4) 0.090(4) Uani 1 1 d . . . . .
H8A H 0.9915 0.2498 1.0246 0.135 Uiso 1 1 calc R U . . .
H8B H 1.0699 0.2071 0.9994 0.135 Uiso 1 1 calc R U . . .
H8C H 1.0227 0.1626 1.0381 0.135 Uiso 1 1 calc R U . . .
O8S O 0.9826(3) 0.2041(3) 0.9837(2) 0.0622(16) Uani 1 1 d . . . . .
C9S C 0.6753(16) 0.5051(11) 1.3080(6) 0.258(16) Uani 1 1 d . . . . .
O9S O 0.7042(5) 0.4778(4) 1.2685(2) 0.117(4) Uani 1 1 d . . . . .
C10S C 1.0417(13) 0.2680(11) 0.8355(7) 0.207(12) Uani 1 1 d D U . . .
O10S O 0.9757(11) 0.3102(10) 0.8475(6) 0.115(6) Uani 0.5 1 d D U P . .
O11S O 1.0283(9) 0.3343(11) 0.7956(6) 0.124(6) Uani 0.5 1 d D U P . .
C12S C 0.312(2) 0.153(2) 0.7809(13) 0.159(14) Uani 0.5 1 d . U P . .
O12S O 0.355(2) 0.1382(16) 0.7398(7) 0.202(14) Uani 0.5 1 d . U P . .
C13S C 0.806(3) 0.709(3) 1.2121(18) 0.233(12) Uani 0.5 1 d D U P . .
O13S O 0.765(2) 0.785(2) 1.1876(13) 0.227(11) Uani 0.5 1 d D U P . .
C14S C 0.769(3) 0.6412(18) 1.2077(10) 0.175(12) Uani 0.5 1 d D U P . .
O14S O 0.8125(16) 0.5703(17) 1.2271(9) 0.187(9) Uani 0.5 1 d D U P . .
O15S O 0.5383(3) 0.0074(3) 0.64519(19) 0.0587(15) Uani 1 1 d . . . . .
C16S C 0.3948(5) 0.9506(5) 0.8682(3) 0.054(2) Uani 1 1 d . . . . .
N16S N 0.3827(6) 1.0073(5) 0.8450(4) 0.120(5) Uani 1 1 d . . . . .
C17S C 0.4102(4) 0.8801(4) 0.8957(3) 0.0432(17) Uani 1 1 d . . . . .
H17A H 0.367 0.8629 0.8991 0.065 Uiso 1 1 calc R U . . .
H17B H 0.4186 0.8803 0.9251 0.065 Uiso 1 1 calc R U . . .
H17C H 0.4557 0.8476 0.882 0.065 Uiso 1 1 calc R U . . .
C18S C 0.9123(6) 0.4518(6) 0.6745(3) 0.074(3) Uani 1 1 d D . . . .
N18S N 0.8968(5) 0.5091(4) 0.6412(3) 0.085(3) Uani 1 1 d . . . . .
C19S C 0.9213(7) 0.3832(5) 0.7117(3) 0.074(3) Uani 1 1 d D . . . .
H19B H 0.8836 0.3935 0.7375 0.111 Uiso 1 1 calc R U . . .
H19A H 0.9724 0.3657 0.7204 0.111 Uiso 1 1 calc R U . . .
H19C H 0.9139 0.3457 0.7012 0.111 Uiso 1 1 calc R U . . .
C20S C 0.9840(4) 0.1264(4) 0.7846(2) 0.0371(15) Uani 1 1 d . . . . .
N20S N 1.0117(4) 0.0972(4) 0.8166(2) 0.0533(17) Uani 1 1 d . . . . .
C21S C 0.9488(4) 0.1635(4) 0.7438(2) 0.0410(16) Uani 1 1 d . . . . .
H21C H 0.975 0.1365 0.7207 0.061 Uiso 1 1 calc R U . . .
H21B H 0.9522 0.2129 0.7334 0.061 Uiso 1 1 calc R U . . .
H21A H 0.8953 0.1659 0.7499 0.061 Uiso 1 1 calc R U . . .
C22S C 0.8885(3) -0.0020(3) 0.77817(18) 0.0224(11) Uani 1 1 d . . . . .
N22S N 0.8703(3) 0.0001(3) 0.81462(18) 0.0352(12) Uani 1 1 d . . . . .
C23S C 0.9117(3) -0.0041(3) 0.73119(19) 0.0267(12) Uani 1 1 d . . . . .
H23A H 0.8967 -0.0415 0.7254 0.04 Uiso 1 1 calc R U . . .
H23B H 0.9669 -0.0157 0.7244 0.04 Uiso 1 1 calc R U . . .
H23C H 0.8872 0.0435 0.7121 0.04 Uiso 1 1 calc R U . . .
C24S C 0.9047(6) 0.5325(4) 0.3263(3) 0.061(2) Uani 1 1 d . . . . .
N24S N 0.8758(11) 0.5901(6) 0.3281(6) 0.198(9) Uani 1 1 d . . . . .
C25S C 0.9386(8) 0.4622(5) 0.3252(5) 0.115(5) Uani 1 1 d . . . . .
H25A H 0.9756 0.4387 0.3467 0.173 Uiso 1 1 calc R U . . .
H25B H 0.9645 0.4592 0.2949 0.173 Uiso 1 1 calc R U . . .
H25C H 0.9003 0.4374 0.3331 0.173 Uiso 1 1 calc R U . . .
C26S C 0.7151(11) -0.0918(11) 1.0363(7) 0.167(8) Uani 1 1 d D U . . .
N26S N 0.7685(9) -0.1441(9) 1.0492(10) 0.260(14) Uani 1 1 d D U . . .
C27S C 0.6302(10) -0.0389(9) 1.0347(8) 0.225(13) Uani 1 1 d D U . . .
H27A H 0.6098 -0.0424 1.0099 0.338 Uiso 1 1 calc R U . . .
H27B H 0.629 0.0113 1.0303 0.338 Uiso 1 1 calc R U . . .
H27C H 0.5993 -0.053 1.063 0.338 Uiso 1 1 calc R U . . .
N28S N 0.5515(8) 0.3905(9) 0.5444(6) 0.075(4) Uani 0.5 1 d D U P . .
C28S C 0.5237(16) 0.3533(15) 0.5743(8) 0.118(10) Uani 0.5 1 d D U P . .
C29S C 0.5001(11) 0.2966(11) 0.6097(7) 0.088(6) Uani 0.5 1 d D U P . .
H29A H 0.5329 0.2485 0.6055 0.132 Uiso 0.5 1 calc DR U P . .
H29B H 0.4474 0.3024 0.6083 0.132 Uiso 0.5 1 calc R U P . .
H29C H 0.5043 0.3012 0.639 0.132 Uiso 0.5 1 calc R U P . .
C30S C 0.528(4) 0.341(2) 0.681(2) 0.34(5) Uani 0.5 1 d D U P . .
N30S N 0.5687(12) 0.2907(15) 0.7012(13) 0.168(14) Uani 0.5 1 d D U P . .
C31S C 0.5046(15) 0.4194(17) 0.6597(9) 0.124(9) Uani 0.5 1 d D U P . .
H31A H 0.5478 0.4373 0.6543 0.187 Uiso 0.5 1 calc R U P . .
H31B H 0.4635 0.4453 0.6795 0.187 Uiso 0.5 1 calc R U P . .
H31C H 0.4868 0.4278 0.6312 0.187 Uiso 0.5 1 calc R U P . .
C32S C 0.860(2) -0.0507(17) 0.9444(14) 0.20(2) Uani 0.5 1 d D U P . .
N32S N 0.8634(4) 0.0002(5) 0.9158(3) 0.028(2) Uani 0.5 1 d D U P . .
C33S C 0.853(2) -0.1173(18) 0.9784(11) 0.169(17) Uani 0.5 1 d D U P . .
C34S C 0.7065(17) 0.6192(13) 0.3667(8) 0.110(10) Uani 0.5 1 d D . P . .
N34S N 0.7175(18) 0.5670(11) 0.3949(8) 0.141(11) Uani 0.5 1 d D . P . .
C35S C 0.682(2) 0.6860(17) 0.3365(12) 0.159(15) Uani 0.5 1 d . . P . .
C36S C 0.3946(11) 0.2393(12) 0.8419(9) 0.125(8) Uani 0.5 1 d D U P . .
N36S N 0.388(3) 0.1884(18) 0.8702(9) 0.233(18) Uani 0.5 1 d D U P . .
C37S C 0.4108(13) 0.2690(12) 0.7946(10) 0.150(12) Uani 0.5 1 d D U P . .
H37A H 0.4359 0.3054 0.79 0.225 Uiso 0.5 1 calc R U P . .
H37B H 0.3633 0.2921 0.7813 0.225 Uiso 0.5 1 calc R U P . .
H37C H 0.4441 0.2298 0.7804 0.225 Uiso 0.5 1 calc R U P . .
H202 H 0.865(5) 0.710(5) 1.024(3) 0.08(3) Uiso 1 1 d . . . . .
H203 H 0.958(2) 0.600(4) 1.0244(19) 0.04(2) Uiso 1 1 d D . . . .
H204 H 0.948(4) 0.491(4) 1.072(2) 0.04(2) Uiso 1 1 d . . . . .
H207 H 0.955(3) 0.431(3) 1.1426(18) 0.014(13) Uiso 1 1 d . . . . .
H208 H 0.961(3) 0.322(3) 1.2009(17) 0.021(13) Uiso 1 1 d . . . . .
H209 H 0.833(3) 0.299(3) 1.220(2) 0.026(16) Uiso 1 1 d . . . . .
H210 H 0.730(3) 0.391(3) 1.193(2) 0.022(15) Uiso 1 1 d . . . . .
H301 H 0.865(4) 0.249(4) 0.858(2) 0.05(2) Uiso 1 1 d D . . . .
H302 H 0.851(5) 0.129(5) 0.862(3) 0.07(3) Uiso 1 1 d . . . . .
H303 H 0.756(5) 0.126(5) 0.826(3) 0.07(3) Uiso 1 1 d . . . . .
H304 H 0.701(4) 0.238(4) 0.770(2) 0.04(2) Uiso 1 1 d . . . . .
H307 H 0.728(4) 0.318(4) 0.704(2) 0.037(18) Uiso 1 1 d . . . . .
H308 H 0.672(4) 0.427(4) 0.6528(10) 0.06(2) Uiso 1 1 d D . . . .
H309 H 0.609(4) 0.538(2) 0.682(2) 0.06(2) Uiso 1 1 d D . . . .
H310 H 0.626(4) 0.541(4) 0.748(3) 0.05(2) Uiso 1 1 d . . . . .
H401 H 0.531(3) 0.956(3) 0.9125(19) 0.019(15) Uiso 1 1 d . . . . .
H402 H 0.586(7) 1.038(7) 0.931(4) 0.092(4) Uiso 1 1 d . . . . .
H403 H 0.699(5) 1.035(5) 0.895(3) 0.06(3) Uiso 1 1 d . . . . .
H404 H 0.770(4) 0.938(4) 0.857(3) 0.04(2) Uiso 1 1 d . . . . .
H407 H 0.796(4) 0.890(4) 0.797(2) 0.026(16) Uiso 1 1 d . . . . .
H408 H 0.872(4) 0.797(4) 0.761(3) 0.04(2) Uiso 1 1 d . . . . .
H409 H 0.859(3) 0.686(3) 0.788(2) 0.020(15) Uiso 1 1 d . . . . .
H410 H 0.766(4) 0.666(5) 0.849(3) 0.06(2) Uiso 1 1 d . . . . .
H507 H 0.989(3) 0.036(3) 1.1403(16) 0.015(12) Uiso 1 1 d . . . . .
H508 H 1.006(3) 0.127(4) 1.1619(19) 0.035(18) Uiso 1 1 d D . . . .
H509 H 0.931(4) 0.248(4) 1.141(2) 0.030(17) Uiso 1 1 d . . . . .
H510 H 0.835(3) 0.273(3) 1.096(2) 0.022(15) Uiso 1 1 d . . . . .
H601 H 0.532(4) 0.189(4) 0.562(2) 0.031(19) Uiso 1 1 d D . . . .
H604 H 0.501(5) 0.132(4) 0.440(3) 0.06(2) Uiso 1 1 d . . . . .
H607 H 0.477(4) 0.243(4) 0.390(2) 0.037(18) Uiso 1 1 d . . . . .
H608 H 0.522(5) 0.299(5) 0.319(3) 0.07(3) Uiso 1 1 d . . . . .
H609 H 0.641(4) 0.329(4) 0.3071(17) 0.07(3) Uiso 1 1 d D . . . .
H610 H 0.708(4) 0.288(4) 0.371(2) 0.05(2) Uiso 1 1 d . . . . .
H701 H 0.702(3) 0.087(3) 0.7554(19) 0.019(15) Uiso 1 1 d . . . . .
H702 H 0.589(4) 0.130(4) 0.800(2) 0.036(19) Uiso 1 1 d . . . . .
H703 H 0.494(2) 0.075(4) 0.812(2) 0.06(2) Uiso 1 1 d D . . . .
H704 H 0.530(4) -0.034(4) 0.786(2) 0.032(17) Uiso 1 1 d . . . . .
H707 H 0.600(3) -0.150(3) 0.794(2) 0.020(15) Uiso 1 1 d . . . . .
H708 H 0.627(4) -0.254(4) 0.771(2) 0.04(2) Uiso 1 1 d . . . . .
H709 H 0.706(4) -0.263(4) 0.707(2) 0.035(19) Uiso 1 1 d . . . . .
H710 H 0.748(4) -0.174(4) 0.665(2) 0.036(18) Uiso 1 1 d . . . . .
H801 H 1.133(4) -0.118(4) 0.768(2) 0.038(19) Uiso 1 1 d . . . . .
H802 H 1.237(4) -0.168(4) 0.810(2) 0.05(2) Uiso 1 1 d . . . . .
H803 H 1.296(4) -0.090(4) 0.823(2) 0.038(19) Uiso 1 1 d . . . . .
H804 H 1.253(4) 0.032(4) 0.780(2) 0.028(17) Uiso 1 1 d . . . . .
H807 H 1.163(3) 0.149(3) 0.768(2) 0.019(15) Uiso 1 1 d . . . . .
H808 H 1.138(4) 0.261(4) 0.723(2) 0.034(19) Uiso 1 1 d . . . . .
H809 H 1.100(5) 0.295(5) 0.652(3) 0.06(2) Uiso 1 1 d . . . . .
H810 H 1.097(3) 0.188(3) 0.631(2) 0.025(16) Uiso 1 1 d . . . . .
H903 H 0.756(4) 0.500(4) 0.560(3) 0.05(2) Uiso 1 1 d . . . . .
H904 H 0.875(4) 0.454(4) 0.5767(12) 0.036(19) Uiso 1 1 d D . . . .
H907 H 0.989(4) 0.456(4) 0.568(2) 0.032(18) Uiso 1 1 d . . . . .
H908 H 1.113(4) 0.409(4) 0.591(2) 0.037(18) Uiso 1 1 d . . . . .
H909 H 1.1993(18) 0.319(3) 0.551(2) 0.032(17) Uiso 1 1 d D . . . .
H910 H 1.159(3) 0.294(3) 0.495(2) 0.025(16) Uiso 1 1 d . . . . .
H72 H 0.658(4) 0.519(4) 1.216(2) 0.07(3) Uiso 1 1 d D . . . .
H73 H 0.8213(19) 0.485(4) 0.788(3) 0.07(3) Uiso 1 1 d D . . . .
H74 H 0.7479(12) 0.757(4) 0.944(3) 0.06(3) Uiso 1 1 d D . . . .
H75 H 0.895(2) 0.173(4) 1.004(2) 0.030(17) Uiso 1 1 d D . . . .
H76 H 0.645(5) 0.365(5) 0.441(3) 0.06(3) Uiso 1 1 d . . . . .
H77 H 0.611(3) 0.034(4) 0.655(2) 0.04(2) Uiso 1 1 d D . . . .
H78 H 1.257(5) -0.018(5) 0.674(3) 0.07(3) Uiso 1 1 d . . . . .
H79 H 1.096(4) 0.3982(13) 0.393(2) 0.04(2) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11 2.082(4) 2_667 ?
Co1 N11 2.082(4) . ?
Co1 N21 2.087(4) . ?
Co1 N21 2.087(4) 2_667 ?
Co1 N31 2.108(4) 2_667 ?
Co1 N31 2.108(4) . ?
Co2 O82 2.051(4) . ?
Co2 N34 2.085(4) 2_667 ?
Co2 N22 2.113(4) . ?
Co2 N12 2.126(4) . ?
Co2 N92 2.133(4) . ?
Co2 O72 2.147(4) . ?
Co3 O83 2.037(4) . ?
Co3 N25 2.083(4) 2_667 ?
Co3 N13 2.103(4) . ?
Co3 N32 2.112(4) . ?
Co3 N93 2.164(4) . ?
Co3 O73 2.168(4) . ?
Co4 O84 2.035(4) . ?
Co4 N14 2.072(5) . ?
Co4 N35 2.102(4) 2_667 ?
Co4 N24 2.127(4) 2_667 ?
Co4 O74 2.141(4) . ?
Co4 N94 2.152(4) . ?
Co5 O85 2.025(4) . ?
Co5 N15 2.070(5) . ?
Co5 N33 2.097(4) . ?
Co5 N23 2.101(4) . ?
Co5 N95 2.144(4) . ?
Co5 O75 2.170(4) . ?
Co6 O86 2.054(4) . ?
Co6 N52 2.101(4) . ?
Co6 N43 2.111(4) . ?
Co6 N63 2.122(4) . ?
Co6 O76 2.126(4) . ?
Co6 N96 2.148(4) . ?
Co7 O87 2.048(3) . ?
Co7 N53 2.056(4) . ?
Co7 N42 2.082(4) . ?
Co7 N97 2.118(4) . ?
Co7 N64 2.127(4) 2_756 ?
Co7 O77 2.139(4) . ?
Co8 O88 2.034(3) . ?
Co8 N44 2.065(4) 2_756 ?
Co8 N65 2.084(4) 2_756 ?
Co8 N55 2.120(4) . ?
Co8 O78 2.142(4) . ?
Co8 N98 2.161(4) . ?
Co9 O89 2.048(4) . ?
Co9 N62 2.086(4) . ?
Co9 N54 2.102(4) . ?
Co9 N45 2.120(4) 2_756 ?
Co9 N99 2.149(4) . ?
Co9 O79 2.151(4) . ?
Co10 N41 2.085(4) . ?
Co10 N41 2.085(4) 2_756 ?
Co10 N61 2.086(4) 2_756 ?
Co10 N61 2.086(4) . ?
Co10 N51 2.098(4) . ?
Co10 N51 2.098(4) 2_756 ?
W1 C18 2.139(7) . ?
W1 C15 2.144(5) . ?
W1 C11 2.158(5) . ?
W1 C12 2.161(5) . ?
W1 C14 2.161(5) . ?
W1 C16 2.166(5) . ?
W1 C17 2.172(6) . ?
W1 C13 2.173(5) . ?
W2 C21 2.149(4) . ?
W2 C23 2.161(5) . ?
W2 C25 2.164(5) . ?
W2 C27 2.168(5) . ?
W2 C24 2.174(5) . ?
W2 C28 2.174(5) . ?
W2 C22 2.183(5) . ?
W2 C26 2.189(5) . ?
W5 C57 2.158(5) . ?
W5 C51 2.158(5) . ?
W5 C54 2.159(4) . ?
W5 C53 2.160(5) . ?
W5 C55 2.169(5) . ?
W5 C56 2.172(5) . ?
W5 C52 2.175(5) . ?
W5 C58 2.179(5) . ?
W4 C44 2.158(5) . ?
W4 C43 2.159(5) . ?
W4 C41 2.159(4) . ?
W4 C42 2.162(5) . ?
W4 C46 2.164(5) . ?
W4 C47 2.165(6) . ?
W4 C48 2.166(5) . ?
W4 C45 2.172(5) . ?
W3 C37 2.157(5) . ?
W3 C34 2.161(5) . ?
W3 C38B 2.162(15) . ?
W3 C31 2.165(5) . ?
W3 C33 2.170(5) . ?
W3 C38A 2.173(13) . ?
W3 C36 2.175(6) . ?
W3 C35 2.183(5) . ?
W3 C32 2.188(5) . ?
W6 C66 2.155(5) . ?
W6 C65 2.163(5) . ?
W6 C62 2.164(5) . ?
W6 C61 2.164(4) . ?
W6 C64 2.171(5) . ?
W6 C68 2.176(5) . ?
W6 C63 2.181(5) . ?
W6 C67 2.189(5) . ?
C11 N11 1.140(6) . ?
C12 N12 1.151(6) . ?
C13 N13 1.137(7) . ?
C14 N14 1.146(7) . ?
C15 N15 1.149(7) . ?
C16 N16 1.161(7) . ?
C17 N17 1.147(7) . ?
C18 N18 1.175(9) . ?
C201 N82 1.364(7) . ?
C201 C202 1.368(9) . ?
C201 H201 0.95 . ?
C202 C203 1.385(10) . ?
C202 H202 0.95(9) . ?
C203 C204 1.374(9) . ?
C203 H203 0.84(2) . ?
C204 C205 1.405(8) . ?
C204 H204 0.93(7) . ?
C205 N82 1.362(7) . ?
C205 C206 1.479(7) . ?
C206 N92 1.350(6) . ?
C206 C207 1.403(7) . ?
C207 C208 1.380(8) . ?
C207 H207 0.93(6) . ?
C208 C209 1.391(8) . ?
C208 H208 1.08(5) . ?
C209 C210 1.377(8) . ?
C209 H209 0.95(6) . ?
C210 N92 1.352(6) . ?
C210 H210 0.90(6) . ?
C21 N21 1.144(6) . ?
C22 N22 1.147(6) . ?
C23 N23 1.150(6) . ?
C24 N24 1.146(6) . ?
C25 N25 1.150(6) . ?
C26 N26 1.143(7) . ?
C27 N27 1.145(6) . ?
C28 N28 1.147(7) . ?
C301 N83 1.363(8) . ?
C301 C302 1.380(11) . ?
C301 H301 0.97(2) . ?
C302 C303 1.383(12) . ?
C302 H302 0.91(9) . ?
C303 C304 1.386(10) . ?
C303 H303 1.05(9) . ?
C304 C305 1.379(9) . ?
C304 H304 1.06(7) . ?
C305 N83 1.359(8) . ?
C305 C306 1.500(8) . ?
C306 N93 1.329(7) . ?
C306 C307 1.401(8) . ?
C307 C308 1.384(10) . ?
C307 H307 0.97(7) . ?
C308 C309 1.385(10) . ?
C308 H308 0.96(2) . ?
C309 C310 1.398(9) . ?
C309 H309 0.95(2) . ?
C310 N93 1.357(7) . ?
C310 H310 1.03(8) . ?
C31 N31 1.145(6) . ?
C32 N32 1.143(7) . ?
C33 N33 1.142(7) . ?
C34 N34 1.148(6) . ?
C35 N35 1.128(7) . ?
C36 N36 1.141(8) . ?
C37 N37 1.158(8) . ?
C38A C38B 0.778(18) . ?
C38A N38A 1.145(17) . ?
C38A N38B 1.47(2) . ?
C38B N38B 1.141(19) . ?
C38B N38A 1.51(2) . ?
C401 N84 1.353(8) . ?
C401 C402 1.366(10) . ?
C401 H401 0.89(6) . ?
C402 C403 1.387(13) . ?
C402 H402 1.08(12) . ?
C403 C404 1.377(11) . ?
C403 H403 0.98(9) . ?
C404 C405 1.395(8) . ?
C404 H404 0.82(7) . ?
C405 N84 1.355(7) . ?
C405 C406 1.494(8) . ?
C406 N94 1.355(6) . ?
C406 C407 1.387(7) . ?
C407 C408 1.371(9) . ?
C407 H407 0.88(6) . ?
C408 C409 1.386(10) . ?
C408 H408 0.89(7) . ?
C409 C410 1.395(8) . ?
C409 H409 0.92(6) . ?
C410 N94 1.337(7) . ?
C410 H410 0.97(8) . ?
C41 N41 1.144(6) . ?
C42 N42 1.149(6) . ?
C43 N43 1.156(6) . ?
C44 N44 1.143(6) . ?
C45 N45 1.149(7) . ?
C46 N46 1.145(7) . ?
C47 N47 1.152(8) . ?
C48 N48 1.157(7) . ?
C501 N85 1.341(9) . ?
C501 C502 1.391(13) . ?
C501 H501 0.95 . ?
C502 C503 1.388(13) . ?
C502 H502 0.95 . ?
C503 C504 1.388(12) . ?
C503 H503 0.95 . ?
C504 C505 1.392(10) . ?
C504 H504 0.95 . ?
C505 N85 1.368(8) . ?
C505 C506 1.480(8) . ?
C506 N95 1.339(6) . ?
C506 C507 1.403(7) . ?
C507 C508 1.384(9) . ?
C507 H507 0.94(5) . ?
C508 C509 1.372(9) . ?
C508 H508 0.85(2) . ?
C509 C510 1.391(7) . ?
C509 H509 0.94(7) . ?
C510 N95 1.342(7) . ?
C510 H510 0.97(6) . ?
C51 N51 1.154(6) . ?
C52 N52 1.144(6) . ?
C53 N53 1.137(7) . ?
C54 N54 1.151(6) . ?
C55 N55 1.144(6) . ?
C56 N56 1.156(7) . ?
C57 N57 1.158(7) . ?
C58 N58 1.140(7) . ?
C601 N86 1.347(8) . ?
C601 C602 1.390(11) . ?
C601 H601 0.82(6) . ?
C602 C603 1.361(13) . ?
C602 H602 0.95 . ?
C603 C604 1.349(12) . ?
C603 H603 0.95 . ?
C604 C605 1.393(9) . ?
C604 H604 1.01(9) . ?
C605 N86 1.363(8) . ?
C605 C606 1.470(9) . ?
C606 N96 1.347(7) . ?
C606 C607 1.405(9) . ?
C607 C608 1.387(12) . ?
C607 H607 0.97(7) . ?
C608 C609 1.377(12) . ?
C608 H608 0.90(9) . ?
C609 C610 1.384(9) . ?
C609 H609 0.95(2) . ?
C610 N96 1.347(7) . ?
C610 H610 1.02(7) . ?
C61 N61 1.135(6) . ?
C62 N62 1.143(6) . ?
C63 N63 1.149(6) . ?
C64 N64 1.149(6) . ?
C65 N65 1.143(6) . ?
C66 N66 1.158(7) . ?
C67 N67 1.133(7) . ?
C68 N68 1.145(6) . ?
C701 N87 1.352(7) . ?
C701 C702 1.373(9) . ?
C701 H701 0.90(6) . ?
C702 C703 1.392(10) . ?
C702 H702 0.90(7) . ?
C703 C704 1.376(9) . ?
C703 H703 0.94(2) . ?
C704 C705 1.393(7) . ?
C704 H704 0.95(7) . ?
C705 N87 1.372(7) . ?
C705 C706 1.494(7) . ?
C706 N97 1.360(6) . ?
C706 C707 1.388(7) . ?
C707 C708 1.377(8) . ?
C707 H707 0.85(6) . ?
C708 C709 1.385(8) . ?
C708 H708 0.87(7) . ?
C709 C710 1.388(8) . ?
C709 H709 0.82(7) . ?
C710 N97 1.337(7) . ?
C710 H710 0.89(7) . ?
C72 O72 1.439(8) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 O73 1.409(8) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 O74 1.425(7) . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 O75 1.469(8) . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 O76 1.410(8) . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 O77 1.439(9) . ?
C77 H77C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C78 O78 1.423(8) . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 O79 1.437(7) . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C801 N88 1.364(7) . ?
C801 C802 1.373(8) . ?
C801 H801 0.98(7) . ?
C802 C803 1.399(10) . ?
C802 H802 0.91(8) . ?
C803 C804 1.377(9) . ?
C803 H803 1.00(7) . ?
C804 C805 1.376(7) . ?
C804 H804 0.89(7) . ?
C805 N88 1.354(7) . ?
C805 C806 1.487(7) . ?
C806 N98 1.360(6) . ?
C806 C807 1.386(8) . ?
C807 C808 1.382(10) . ?
C807 H807 0.92(6) . ?
C808 C809 1.375(10) . ?
C808 H808 0.81(7) . ?
C809 C810 1.391(8) . ?
C809 H809 1.03(8) . ?
C810 N98 1.343(7) . ?
C810 H810 0.93(6) . ?
C901 N89 1.333(8) . ?
C901 C902 1.381(10) . ?
C901 H901 0.95 . ?
C902 C903 1.376(12) . ?
C902 H902 0.95 . ?
C903 C904 1.366(11) . ?
C903 H903 0.83(8) . ?
C904 C905 1.392(8) . ?
C904 H904 0.94(2) . ?
C905 N89 1.366(8) . ?
C905 C906 1.489(8) . ?
C906 N99 1.354(7) . ?
C906 C907 1.391(8) . ?
C907 C908 1.398(10) . ?
C907 H907 0.86(7) . ?
C908 C909 1.361(10) . ?
C908 H908 1.04(7) . ?
C909 C910 1.388(8) . ?
C909 H909 0.94(2) . ?
C910 N99 1.331(7) . ?
C910 H910 0.94(6) . ?
N24 Co4 2.126(4) 2_667 ?
N25 Co3 2.083(4) 2_667 ?
N34 Co2 2.085(4) 2_667 ?
N35 Co4 2.102(4) 2_667 ?
N38A N38B 1.16(2) . ?
N44 Co8 2.065(4) 2_756 ?
N45 Co9 2.120(4) 2_756 ?
N64 Co7 2.127(4) 2_756 ?
N65 Co8 2.084(4) 2_756 ?
N82 O82 1.351(6) . ?
N83 O83 1.324(6) . ?
N84 O84 1.330(5) . ?
N85 O85 1.335(6) . ?
N86 O86 1.345(6) . ?
N87 O87 1.338(5) . ?
N88 O88 1.341(5) . ?
N89 O89 1.336(6) . ?
O72 H72 0.84(2) . ?
O73 H73 0.85(2) . ?
O74 H74 0.85(2) . ?
O75 H75 0.85(2) . ?
O76 H76 0.68(8) . ?
O77 H77 0.87(2) . ?
O78 H78 0.75(9) . ?
O79 H79 0.84(2) . ?
C1S O1S 1.450(11) . ?
C1S H1A 0.98 . ?
C1S H1B 0.98 . ?
C1S H1C 0.98 . ?
C2S O2S 1.399(8) . ?
C2S H2A 0.98 . ?
C2S H2C 0.98 . ?
C2S H2B 0.98 . ?
C3S O3S 1.400(11) . ?
C3S H3B 0.98 . ?
C3S H3C 0.98 . ?
C3S H3A 0.98 . ?
C4S O4S 1.55(2) . ?
C4S H4A 0.98 . ?
C4S H4B 0.98 . ?
C4S H4C 0.98 . ?
C5S O5S 1.59(2) . ?
C5S H5C 0.98 . ?
C5S H5A 0.98 . ?
C5S H5B 0.98 . ?
C6S O6S 1.355(18) . ?
C6S H6A 0.98 . ?
C6S H6B 0.98 . ?
C6S H6C 0.98 . ?
C7S O7S 1.419(11) . ?
C7S H7B 0.98 . ?
C7S H7C 0.98 . ?
C7S H7A 0.98 . ?
C8S O8S 1.297(13) . ?
C8S H8A 0.98 . ?
C8S H8B 0.98 . ?
C8S H8C 0.98 . ?
C9S O9S 1.431(16) . ?
C10S O10S 1.289(16) . ?
C10S O11S 1.526(17) . ?
O10S O11S 1.75(3) . ?
C12S O12S 1.43(5) . ?
C12S O13S 1.87(5) 2_667 ?
C13S O13S 1.494(19) . ?
C13S C14S 1.81(6) . ?
O13S C12S 1.87(5) 2_667 ?
C14S O14S 1.400(19) . ?
C16S N16S 1.136(12) . ?
C16S C17S 1.395(11) . ?
C17S H17A 0.98 . ?
C17S H17B 0.98 . ?
C17S H17C 0.98 . ?
C18S N18S 1.303(12) . ?
C18S C19S 1.509(11) . ?
C19S H19B 0.98 . ?
C19S H19A 0.98 . ?
C19S H19C 0.98 . ?
C20S N20S 1.140(9) . ?
C20S C21S 1.452(10) . ?
C21S H21C 0.98 . ?
C21S H21B 0.98 . ?
C21S H21A 0.98 . ?
C22S N22S 1.133(8) . ?
C22S C23S 1.458(8) . ?
C23S H23A 0.98 . ?
C23S H23B 0.98 . ?
C23S H23C 0.98 . ?
C24S N24S 1.109(13) . ?
C24S C25S 1.344(12) . ?
C25S H25A 0.98 . ?
C25S H25B 0.98 . ?
C25S H25C 0.98 . ?
C26S N26S 1.212(15) . ?
C26S C27S 1.588(15) . ?
C27S H27A 0.98 . ?
C27S H27B 0.98 . ?
C27S H27C 0.98 . ?
N28S C28S 1.174(16) . ?
C28S C29S 1.467(17) . ?
C29S H29A 0.98 . ?
C29S H29B 0.98 . ?
C29S H29C 0.98 . ?
C30S N30S 1.135(19) . ?
C30S C31S 1.474(19) . ?
C31S H31A 0.98 . ?
C31S H31B 0.98 . ?
C31S H31C 0.98 . ?
C32S N32S 1.161(15) . ?
C32S C33S 1.479(17) . ?
C34S N34S 1.146(17) . ?
C34S C35S 1.39(3) . ?
C36S N36S 1.170(2) . ?
C36S C37S 1.440(2) . ?
C37S H37A 0.98 . ?
C37S H37B 0.98 . ?
C37S H37C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Co1 N11 180 2_667 . ?
N11 Co1 N21 91.61(15) 2_667 . ?
N11 Co1 N21 88.39(15) . . ?
N11 Co1 N21 88.39(15) 2_667 2_667 ?
N11 Co1 N21 91.61(15) . 2_667 ?
N21 Co1 N21 180 . 2_667 ?
N11 Co1 N31 88.83(15) 2_667 2_667 ?
N11 Co1 N31 91.16(15) . 2_667 ?
N21 Co1 N31 91.29(15) . 2_667 ?
N21 Co1 N31 88.71(15) 2_667 2_667 ?
N11 Co1 N31 91.16(15) 2_667 . ?
N11 Co1 N31 88.84(15) . . ?
N21 Co1 N31 88.71(15) . . ?
N21 Co1 N31 91.29(15) 2_667 . ?
N31 Co1 N31 180 2_667 . ?
O82 Co2 N34 92.25(16) . 2_667 ?
O82 Co2 N22 167.85(15) . . ?
N34 Co2 N22 94.65(16) 2_667 . ?
O82 Co2 N12 95.53(15) . . ?
N34 Co2 N12 90.84(16) 2_667 . ?
N22 Co2 N12 94.35(16) . . ?
O82 Co2 N92 80.38(15) . . ?
N34 Co2 N92 171.94(16) 2_667 . ?
N22 Co2 N92 93.18(16) . . ?
N12 Co2 N92 86.68(15) . . ?
O82 Co2 O72 83.45(15) . . ?
N34 Co2 O72 90.57(16) 2_667 . ?
N22 Co2 O72 86.50(16) . . ?
N12 Co2 O72 178.29(15) . . ?
N92 Co2 O72 91.79(15) . . ?
O83 Co3 N25 169.20(17) . 2_667 ?
O83 Co3 N13 95.84(17) . . ?
N25 Co3 N13 92.13(17) 2_667 . ?
O83 Co3 N32 92.33(16) . . ?
N25 Co3 N32 94.39(16) 2_667 . ?
N13 Co3 N32 93.97(17) . . ?
O83 Co3 N93 81.55(17) . . ?
N25 Co3 N93 89.69(17) 2_667 . ?
N13 Co3 N93 173.03(17) . . ?
N32 Co3 N93 92.59(17) . . ?
O83 Co3 O73 80.75(17) . . ?
N25 Co3 O73 92.40(16) 2_667 . ?
N13 Co3 O73 87.18(17) . . ?
N32 Co3 O73 173.07(16) . . ?
N93 Co3 O73 86.03(16) . . ?
O84 Co4 N14 172.20(17) . . ?
O84 Co4 N35 93.73(17) . 2_667 ?
N14 Co4 N35 93.95(19) . 2_667 ?
O84 Co4 N24 87.93(15) . 2_667 ?
N14 Co4 N24 90.46(17) . 2_667 ?
N35 Co4 N24 91.93(17) 2_667 2_667 ?
O84 Co4 O74 92.23(15) . . ?
N14 Co4 O74 89.16(17) . . ?
N35 Co4 O74 89.75(16) 2_667 . ?
N24 Co4 O74 178.30(16) 2_667 . ?
O84 Co4 N94 81.21(15) . . ?
N14 Co4 N94 91.39(17) . . ?
N35 Co4 N94 170.13(19) 2_667 . ?
N24 Co4 N94 96.33(16) 2_667 . ?
O74 Co4 N94 82.02(15) . . ?
O85 Co5 N15 174.25(17) . . ?
O85 Co5 N33 94.21(17) . . ?
N15 Co5 N33 91.51(18) . . ?
O85 Co5 N23 90.19(16) . . ?
N15 Co5 N23 90.46(17) . . ?
N33 Co5 N23 89.86(16) . . ?
O85 Co5 N95 82.10(16) . . ?
N15 Co5 N95 92.15(17) . . ?
N33 Co5 N95 174.45(18) . . ?
N23 Co5 N95 94.29(16) . . ?
O85 Co5 O75 92.58(19) . . ?
N15 Co5 O75 86.7(2) . . ?
N33 Co5 O75 91.03(16) . . ?
N23 Co5 O75 177.03(18) . . ?
N95 Co5 O75 85.02(15) . . ?
O86 Co6 N52 95.34(15) . . ?
O86 Co6 N43 91.33(16) . . ?
N52 Co6 N43 93.39(16) . . ?
O86 Co6 N63 169.13(16) . . ?
N52 Co6 N63 93.07(16) . . ?
N43 Co6 N63 95.04(16) . . ?
O86 Co6 O76 85.75(17) . . ?
N52 Co6 O76 88.94(17) . . ?
N43 Co6 O76 176.43(16) . . ?
N63 Co6 O76 87.53(17) . . ?
O86 Co6 N96 80.12(16) . . ?
N52 Co6 N96 173.43(17) . . ?
N43 Co6 N96 91.47(17) . . ?
N63 Co6 N96 90.90(16) . . ?
O76 Co6 N96 86.00(17) . . ?
O87 Co7 N53 91.14(15) . . ?
O87 Co7 N42 174.97(15) . . ?
N53 Co7 N42 93.86(17) . . ?
O87 Co7 N97 82.34(15) . . ?
N53 Co7 N97 171.53(17) . . ?
N42 Co7 N97 92.73(16) . . ?
O87 Co7 N64 90.14(15) . 2_756 ?
N53 Co7 N64 90.81(17) . 2_756 ?
N42 Co7 N64 89.23(16) . 2_756 ?
N97 Co7 N64 94.59(16) . 2_756 ?
O87 Co7 O77 89.49(15) . . ?
N53 Co7 O77 88.96(17) . . ?
N42 Co7 O77 91.16(16) . . ?
N97 Co7 O77 85.59(16) . . ?
N64 Co7 O77 179.56(17) 2_756 . ?
O88 Co8 N44 171.58(16) . 2_756 ?
O88 Co8 N65 90.39(15) . 2_756 ?
N44 Co8 N65 97.88(17) 2_756 2_756 ?
O88 Co8 N55 93.89(15) . . ?
N44 Co8 N55 87.78(16) 2_756 . ?
N65 Co8 N55 89.52(17) 2_756 . ?
O88 Co8 O78 91.32(14) . . ?
N44 Co8 O78 87.30(16) 2_756 . ?
N65 Co8 O78 88.75(17) 2_756 . ?
N55 Co8 O78 174.51(16) . . ?
O88 Co8 N98 79.66(15) . . ?
N44 Co8 N98 92.02(17) 2_756 . ?
N65 Co8 N98 169.81(16) 2_756 . ?
N55 Co8 N98 93.29(17) . . ?
O78 Co8 N98 89.31(17) . . ?
O89 Co9 N62 95.02(16) . . ?
O89 Co9 N54 93.57(16) . . ?
N62 Co9 N54 92.12(16) . . ?
O89 Co9 N45 168.33(15) . 2_756 ?
N62 Co9 N45 92.61(17) . 2_756 ?
N54 Co9 N45 94.96(16) . 2_756 ?
O89 Co9 N99 80.37(16) . . ?
N62 Co9 N99 175.21(17) . . ?
N54 Co9 N99 86.90(16) . . ?
N45 Co9 N99 92.15(17) 2_756 . ?
O89 Co9 O79 85.39(15) . . ?
N62 Co9 O79 89.50(16) . . ?
N54 Co9 O79 178.15(16) . . ?
N45 Co9 O79 85.85(16) 2_756 . ?
N99 Co9 O79 91.41(16) . . ?
N41 Co10 N41 180 . 2_756 ?
N41 Co10 N61 88.09(15) . 2_756 ?
N41 Co10 N61 91.91(15) 2_756 2_756 ?
N41 Co10 N61 91.91(15) . . ?
N41 Co10 N61 88.09(15) 2_756 . ?
N61 Co10 N61 180 2_756 . ?
N41 Co10 N51 92.95(15) . . ?
N41 Co10 N51 87.05(15) 2_756 . ?
N61 Co10 N51 90.02(16) 2_756 . ?
N61 Co10 N51 89.98(16) . . ?
N41 Co10 N51 87.05(15) . 2_756 ?
N41 Co10 N51 92.95(15) 2_756 2_756 ?
N61 Co10 N51 89.98(16) 2_756 2_756 ?
N61 Co10 N51 90.02(16) . 2_756 ?
N51 Co10 N51 180 . 2_756 ?
C18 W1 C15 147.3(2) . . ?
C18 W1 C11 140.8(2) . . ?
C15 W1 C11 71.78(18) . . ?
C18 W1 C12 95.3(2) . . ?
C15 W1 C12 93.83(19) . . ?
C11 W1 C12 73.58(17) . . ?
C18 W1 C14 69.8(2) . . ?
C15 W1 C14 142.81(18) . . ?
C11 W1 C14 71.15(17) . . ?
C12 W1 C14 78.57(18) . . ?
C18 W1 C16 78.4(2) . . ?
C15 W1 C16 75.0(2) . . ?
C11 W1 C16 129.08(18) . . ?
C12 W1 C16 71.37(19) . . ?
C14 W1 C16 133.5(2) . . ?
C18 W1 C17 76.9(2) . . ?
C15 W1 C17 77.2(2) . . ?
C11 W1 C17 133.12(19) . . ?
C12 W1 C17 143.62(19) . . ?
C14 W1 C17 128.7(2) . . ?
C16 W1 C17 72.3(2) . . ?
C18 W1 C13 101.9(2) . . ?
C15 W1 C13 87.9(2) . . ?
C11 W1 C13 73.86(17) . . ?
C12 W1 C13 145.03(17) . . ?
C14 W1 C13 79.17(19) . . ?
C16 W1 C13 141.7(2) . . ?
C17 W1 C13 70.68(19) . . ?
C21 W2 C23 72.99(17) . . ?
C21 W2 C25 71.48(17) . . ?
C23 W2 C25 144.04(17) . . ?
C21 W2 C27 139.82(18) . . ?
C23 W2 C27 146.32(18) . . ?
C25 W2 C27 69.63(17) . . ?
C21 W2 C24 73.08(17) . . ?
C23 W2 C24 95.30(18) . . ?
C25 W2 C24 79.62(18) . . ?
C27 W2 C24 90.30(18) . . ?
C21 W2 C28 134.99(17) . . ?
C23 W2 C28 78.47(18) . . ?
C25 W2 C28 124.96(19) . . ?
C27 W2 C28 77.88(18) . . ?
C24 W2 C28 144.60(18) . . ?
C21 W2 C22 73.29(17) . . ?
C23 W2 C22 85.91(18) . . ?
C25 W2 C22 78.85(18) . . ?
C27 W2 C22 108.18(18) . . ?
C24 W2 C22 144.35(17) . . ?
C28 W2 C22 70.60(18) . . ?
C21 W2 C26 128.89(18) . . ?
C23 W2 C26 75.36(18) . . ?
C25 W2 C26 133.54(17) . . ?
C27 W2 C26 75.18(19) . . ?
C24 W2 C26 71.08(18) . . ?
C28 W2 C26 73.64(19) . . ?
C22 W2 C26 142.23(18) . . ?
C57 W5 C51 139.75(18) . . ?
C57 W5 C54 85.84(18) . . ?
C51 W5 C54 72.60(17) . . ?
C57 W5 C53 115.67(19) . . ?
C51 W5 C53 71.24(17) . . ?
C54 W5 C53 142.16(18) . . ?
C57 W5 C55 144.33(19) . . ?
C51 W5 C55 73.78(17) . . ?
C54 W5 C55 98.09(17) . . ?
C53 W5 C55 82.24(18) . . ?
C57 W5 C56 74.9(2) . . ?
C51 W5 C56 127.77(19) . . ?
C54 W5 C56 74.33(19) . . ?
C53 W5 C56 139.06(19) . . ?
C55 W5 C56 72.20(18) . . ?
C57 W5 C52 71.01(19) . . ?
C51 W5 C52 72.50(17) . . ?
C54 W5 C52 81.72(18) . . ?
C53 W5 C52 77.23(18) . . ?
C55 W5 C52 144.65(18) . . ?
C56 W5 C52 139.36(18) . . ?
C57 W5 C58 77.0(2) . . ?
C51 W5 C58 135.86(18) . . ?
C54 W5 C58 148.37(19) . . ?
C53 W5 C58 69.41(19) . . ?
C55 W5 C58 81.84(19) . . ?
C56 W5 C58 75.6(2) . . ?
C52 W5 C58 116.3(2) . . ?
C44 W4 C43 98.49(18) . . ?
C44 W4 C41 72.51(17) . . ?
C43 W4 C41 70.94(17) . . ?
C44 W4 C42 143.64(17) . . ?
C43 W4 C42 80.86(18) . . ?
C41 W4 C42 73.04(17) . . ?
C44 W4 C46 146.16(19) . . ?
C43 W4 C46 87.4(2) . . ?
C41 W4 C46 139.67(19) . . ?
C42 W4 C46 70.15(19) . . ?
C44 W4 C47 80.7(2) . . ?
C43 W4 C47 145.07(19) . . ?
C41 W4 C47 138.94(19) . . ?
C42 W4 C47 120.0(2) . . ?
C46 W4 C47 75.9(2) . . ?
C44 W4 C48 73.99(18) . . ?
C43 W4 C48 72.30(19) . . ?
C41 W4 C48 124.88(18) . . ?
C42 W4 C48 137.55(19) . . ?
C46 W4 C48 76.2(2) . . ?
C47 W4 C48 74.0(2) . . ?
C44 W4 C45 81.12(18) . . ?
C43 W4 C45 143.21(17) . . ?
C41 W4 C45 74.01(17) . . ?
C42 W4 C45 78.61(18) . . ?
C46 W4 C45 113.4(2) . . ?
C47 W4 C45 71.54(19) . . ?
C48 W4 C45 140.09(19) . . ?
C37 W3 C34 144.1(2) . . ?
C37 W3 C38B 80.4(5) . . ?
C34 W3 C38B 81.6(5) . . ?
C37 W3 C31 137.2(2) . . ?
C34 W3 C31 72.72(18) . . ?
C38B W3 C31 139.1(4) . . ?
C37 W3 C33 69.7(2) . . ?
C34 W3 C33 145.76(18) . . ?
C38B W3 C33 119.8(5) . . ?
C31 W3 C33 74.18(18) . . ?
C37 W3 C38A 72.2(4) . . ?
C34 W3 C38A 98.9(4) . . ?
C38B W3 C38A 20.7(5) . . ?
C31 W3 C38A 136.9(3) . . ?
C33 W3 C38A 99.2(4) . . ?
C37 W3 C36 71.8(2) . . ?
C34 W3 C36 72.5(2) . . ?
C38B W3 C36 66.1(5) . . ?
C31 W3 C36 130.9(2) . . ?
C33 W3 C36 138.8(2) . . ?
C38A W3 C36 82.2(4) . . ?
C37 W3 C35 120.7(2) . . ?
C34 W3 C35 83.32(18) . . ?
C38B W3 C35 74.2(4) . . ?
C31 W3 C35 71.66(18) . . ?
C33 W3 C35 78.21(18) . . ?
C38A W3 C35 65.3(3) . . ?
C36 W3 C35 135.8(2) . . ?
C37 W3 C32 84.0(2) . . ?
C34 W3 C32 91.03(18) . . ?
C38B W3 C32 141.2(5) . . ?
C31 W3 C32 71.67(17) . . ?
C33 W3 C32 86.76(18) . . ?
C38A W3 C32 151.4(3) . . ?
C36 W3 C32 75.3(2) . . ?
C35 W3 C32 142.92(19) . . ?
C66 W6 C65 103.5(2) . . ?
C66 W6 C62 91.54(19) . . ?
C65 W6 C62 145.46(17) . . ?
C66 W6 C61 141.00(18) . . ?
C65 W6 C61 73.59(18) . . ?
C62 W6 C61 75.23(17) . . ?
C66 W6 C64 147.31(18) . . ?
C65 W6 C64 90.63(18) . . ?
C62 W6 C64 93.07(17) . . ?
C61 W6 C64 71.10(17) . . ?
C66 W6 C68 79.21(19) . . ?
C65 W6 C68 69.88(18) . . ?
C62 W6 C68 144.33(17) . . ?
C61 W6 C68 131.39(18) . . ?
C64 W6 C68 78.29(18) . . ?
C66 W6 C63 70.81(18) . . ?
C65 W6 C63 77.24(18) . . ?
C62 W6 C63 78.77(17) . . ?
C61 W6 C63 70.68(17) . . ?
C64 W6 C63 141.75(17) . . ?
C68 W6 C63 128.21(18) . . ?
C66 W6 C67 74.93(19) . . ?
C65 W6 C67 141.61(18) . . ?
C62 W6 C67 72.09(17) . . ?
C61 W6 C67 131.43(18) . . ?
C64 W6 C67 75.79(18) . . ?
C68 W6 C67 72.23(18) . . ?
C63 W6 C67 133.82(18) . . ?
N11 C11 W1 178.3(5) . . ?
N12 C12 W1 175.1(4) . . ?
N13 C13 W1 176.9(5) . . ?
N14 C14 W1 178.2(5) . . ?
N15 C15 W1 179.1(5) . . ?
N16 C16 W1 177.0(5) . . ?
N17 C17 W1 177.4(6) . . ?
N18 C18 W1 176.4(6) . . ?
N82 C201 C202 119.8(6) . . ?
N82 C201 H201 120.1 . . ?
C202 C201 H201 120.1 . . ?
C201 C202 C203 119.7(6) . . ?
C201 C202 H202 121(6) . . ?
C203 C202 H202 119(6) . . ?
C204 C203 C202 119.7(6) . . ?
C204 C203 H203 118(5) . . ?
C202 C203 H203 122(5) . . ?
C203 C204 C205 120.9(6) . . ?
C203 C204 H204 125(4) . . ?
C205 C204 H204 115(4) . . ?
N82 C205 C204 117.2(5) . . ?
N82 C205 C206 120.8(5) . . ?
C204 C205 C206 122.0(5) . . ?
N92 C206 C207 122.1(5) . . ?
N92 C206 C205 120.2(4) . . ?
C207 C206 C205 117.7(4) . . ?
C208 C207 C206 119.4(5) . . ?
C208 C207 H207 124(3) . . ?
C206 C207 H207 116(3) . . ?
C207 C208 C209 118.8(5) . . ?
C207 C208 H208 117(3) . . ?
C209 C208 H208 124(3) . . ?
C210 C209 C208 118.5(5) . . ?
C210 C209 H209 116(4) . . ?
C208 C209 H209 125(4) . . ?
N92 C210 C209 124.1(5) . . ?
N92 C210 H210 112(4) . . ?
C209 C210 H210 123(4) . . ?
N21 C21 W2 176.4(4) . . ?
N22 C22 W2 177.1(4) . . ?
N23 C23 W2 178.6(4) . . ?
N24 C24 W2 174.7(4) . . ?
N25 C25 W2 175.9(4) . . ?
N26 C26 W2 177.4(4) . . ?
N27 C27 W2 178.4(4) . . ?
N28 C28 W2 178.5(4) . . ?
N83 C301 C302 120.3(7) . . ?
N83 C301 H301 110(5) . . ?
C302 C301 H301 128(5) . . ?
C301 C302 C303 120.1(7) . . ?
C301 C302 H302 125(6) . . ?
C303 C302 H302 115(6) . . ?
C302 C303 C304 118.5(7) . . ?
C302 C303 H303 125(5) . . ?
C304 C303 H303 116(5) . . ?
C305 C304 C303 120.8(7) . . ?
C305 C304 H304 114(4) . . ?
C303 C304 H304 125(4) . . ?
N83 C305 C304 119.6(6) . . ?
N83 C305 C306 118.8(5) . . ?
C304 C305 C306 121.5(6) . . ?
N93 C306 C307 123.4(5) . . ?
N93 C306 C305 118.4(5) . . ?
C307 C306 C305 118.2(5) . . ?
C308 C307 C306 118.5(6) . . ?
C308 C307 H307 121(4) . . ?
C306 C307 H307 120(4) . . ?
C307 C308 C309 119.0(6) . . ?
C307 C308 H308 120(5) . . ?
C309 C308 H308 121(5) . . ?
C308 C309 C310 118.9(6) . . ?
C308 C309 H309 129(5) . . ?
C310 C309 H309 112(5) . . ?
N93 C310 C309 122.2(6) . . ?
N93 C310 H310 123(4) . . ?
C309 C310 H310 114(4) . . ?
N31 C31 W3 178.7(4) . . ?
N32 C32 W3 173.7(4) . . ?
N33 C33 W3 176.8(4) . . ?
N34 C34 W3 174.3(4) . . ?
N35 C35 W3 179.0(5) . . ?
N36 C36 W3 179.6(8) . . ?
N37 C37 W3 177.5(6) . . ?
C38B C38A N38A 102(2) . . ?
C38B C38A N38B 50.4(17) . . ?
N38A C38A N38B 51.1(10) . . ?
C38B C38A W3 78.9(17) . . ?
N38A C38A W3 179.6(17) . . ?
N38B C38A W3 129.3(14) . . ?
C38A C38B N38B 98(2) . . ?
C38A C38B N38A 48.1(16) . . ?
N38B C38B N38A 49.8(14) . . ?
C38A C38B W3 80.4(16) . . ?
N38B C38B W3 178(2) . . ?
N38A C38B W3 128.5(13) . . ?
N84 C401 C402 121.6(7) . . ?
N84 C401 H401 115(4) . . ?
C402 C401 H401 123(4) . . ?
C401 C402 C403 118.5(7) . . ?
C401 C402 H402 126(6) . . ?
C403 C402 H402 113(6) . . ?
C404 C403 C402 119.7(6) . . ?
C404 C403 H403 128(5) . . ?
C402 C403 H403 112(5) . . ?
C403 C404 C405 120.6(7) . . ?
C403 C404 H404 123(6) . . ?
C405 C404 H404 116(6) . . ?
N84 C405 C404 118.2(6) . . ?
N84 C405 C406 120.8(5) . . ?
C404 C405 C406 120.9(5) . . ?
N94 C406 C407 120.4(5) . . ?
N94 C406 C405 120.3(4) . . ?
C407 C406 C405 119.3(5) . . ?
C408 C407 C406 121.3(6) . . ?
C408 C407 H407 122(4) . . ?
C406 C407 H407 116(4) . . ?
C407 C408 C409 118.1(5) . . ?
C407 C408 H408 124(5) . . ?
C409 C408 H408 117(5) . . ?
C408 C409 C410 118.4(6) . . ?
C408 C409 H409 120(4) . . ?
C410 C409 H409 122(4) . . ?
N94 C410 C409 123.2(6) . . ?
N94 C410 H410 117(5) . . ?
C409 C410 H410 120(5) . . ?
N41 C41 W4 178.0(4) . . ?
N42 C42 W4 178.0(5) . . ?
N43 C43 W4 173.0(4) . . ?
N44 C44 W4 176.6(5) . . ?
N45 C45 W4 176.9(4) . . ?
N46 C46 W4 176.9(6) . . ?
N47 C47 W4 178.2(6) . . ?
N48 C48 W4 177.3(5) . . ?
N85 C501 C502 120.7(8) . . ?
N85 C501 H501 119.7 . . ?
C502 C501 H501 119.7 . . ?
C503 C502 C501 119.2(8) . . ?
C503 C502 H502 120.4 . . ?
C501 C502 H502 120.4 . . ?
C504 C503 C502 118.5(8) . . ?
C504 C503 H503 120.7 . . ?
C502 C503 H503 120.7 . . ?
C503 C504 C505 121.2(7) . . ?
C503 C504 H504 119.4 . . ?
C505 C504 H504 119.4 . . ?
N85 C505 C504 118.1(6) . . ?
N85 C505 C506 120.8(6) . . ?
C504 C505 C506 121.1(6) . . ?
N95 C506 C507 121.8(5) . . ?
N95 C506 C505 120.2(5) . . ?
C507 C506 C505 117.9(5) . . ?
C508 C507 C506 118.8(5) . . ?
C508 C507 H507 123(3) . . ?
C506 C507 H507 118(3) . . ?
C509 C508 C507 119.2(5) . . ?
C509 C508 H508 123(5) . . ?
C507 C508 H508 118(5) . . ?
C508 C509 C510 119.0(5) . . ?
C508 C509 H509 122(4) . . ?
C510 C509 H509 119(4) . . ?
N95 C510 C509 122.6(5) . . ?
N95 C510 H510 113(4) . . ?
C509 C510 H510 124(4) . . ?
N51 C51 W5 176.3(4) . . ?
N52 C52 W5 177.6(4) . . ?
N53 C53 W5 178.6(5) . . ?
N54 C54 W5 174.1(4) . . ?
N55 C55 W5 177.6(4) . . ?
N56 C56 W5 179.3(5) . . ?
N57 C57 W5 178.5(5) . . ?
N58 C58 W5 176.4(5) . . ?
N86 C601 C602 120.4(8) . . ?
N86 C601 H601 112(5) . . ?
C602 C601 H601 127(5) . . ?
C603 C602 C601 119.0(7) . . ?
C603 C602 H602 120.5 . . ?
C601 C602 H602 120.5 . . ?
C604 C603 C602 120.8(7) . . ?
C604 C603 H603 119.6 . . ?
C602 C603 H603 119.6 . . ?
C603 C604 C605 120.3(8) . . ?
C603 C604 H604 121(5) . . ?
C605 C604 H604 118(5) . . ?
N86 C605 C604 118.8(6) . . ?
N86 C605 C606 120.2(5) . . ?
C604 C605 C606 120.9(6) . . ?
N96 C606 C607 121.1(6) . . ?
N96 C606 C605 119.2(5) . . ?
C607 C606 C605 119.7(6) . . ?
C608 C607 C606 118.7(7) . . ?
C608 C607 H607 124(4) . . ?
C606 C607 H607 117(4) . . ?
C609 C608 C607 120.6(7) . . ?
C609 C608 H608 124(6) . . ?
C607 C608 H608 115(6) . . ?
C608 C609 C610 117.2(7) . . ?
C608 C609 H609 128(5) . . ?
C610 C609 H609 115(5) . . ?
N96 C610 C609 123.9(6) . . ?
N96 C610 H610 110(4) . . ?
C609 C610 H610 126(4) . . ?
N61 C61 W6 176.1(4) . . ?
N62 C62 W6 175.7(4) . . ?
N63 C63 W6 179.0(4) . . ?
N64 C64 W6 178.9(5) . . ?
N65 C65 W6 178.1(5) . . ?
N66 C66 W6 177.9(5) . . ?
N67 C67 W6 178.3(5) . . ?
N68 C68 W6 178.1(5) . . ?
N87 C701 C702 121.1(6) . . ?
N87 C701 H701 111(4) . . ?
C702 C701 H701 128(4) . . ?
C701 C702 C703 118.8(6) . . ?
C701 C702 H702 116(4) . . ?
C703 C702 H702 124(4) . . ?
C704 C703 C702 119.7(6) . . ?
C704 C703 H703 120(5) . . ?
C702 C703 H703 120(5) . . ?
C703 C704 C705 120.8(6) . . ?
C703 C704 H704 124(4) . . ?
C705 C704 H704 115(4) . . ?
N87 C705 C704 118.0(5) . . ?
N87 C705 C706 120.9(4) . . ?
C704 C705 C706 121.1(5) . . ?
N97 C706 C707 122.1(5) . . ?
N97 C706 C705 119.6(4) . . ?
C707 C706 C705 118.3(5) . . ?
C708 C707 C706 119.6(5) . . ?
C708 C707 H707 121(4) . . ?
C706 C707 H707 120(4) . . ?
C707 C708 C709 118.6(5) . . ?
C707 C708 H708 122(5) . . ?
C709 C708 H708 119(5) . . ?
C708 C709 C710 119.0(6) . . ?
C708 C709 H709 121(5) . . ?
C710 C709 H709 118(5) . . ?
N97 C710 C709 123.0(5) . . ?
N97 C710 H710 120(4) . . ?
C709 C710 H710 117(4) . . ?
O72 C72 H72A 109.5 . . ?
O72 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O72 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O73 C73 H73A 109.5 . . ?
O73 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O73 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O74 C74 H74A 109.5 . . ?
O74 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O74 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O75 C75 H75A 109.5 . . ?
O75 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O75 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O76 C76 H76A 109.5 . . ?
O76 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O76 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O77 C77 H77C 109.5 . . ?
O77 C77 H77A 109.5 . . ?
H77C C77 H77A 109.5 . . ?
O77 C77 H77B 109.5 . . ?
H77C C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O78 C78 H78A 109.5 . . ?
O78 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O78 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O79 C79 H79A 109.5 . . ?
O79 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O79 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N88 C801 C802 120.9(6) . . ?
N88 C801 H801 111(4) . . ?
C802 C801 H801 128(4) . . ?
C801 C802 C803 118.6(6) . . ?
C801 C802 H802 115(5) . . ?
C803 C802 H802 125(5) . . ?
C804 C803 C802 119.0(5) . . ?
C804 C803 H803 123(4) . . ?
C802 C803 H803 118(4) . . ?
C805 C804 C803 121.7(6) . . ?
C805 C804 H804 117(4) . . ?
C803 C804 H804 121(4) . . ?
N88 C805 C804 118.4(5) . . ?
N88 C805 C806 119.4(4) . . ?
C804 C805 C806 122.2(5) . . ?
N98 C806 C807 120.9(5) . . ?
N98 C806 C805 118.8(5) . . ?
C807 C806 C805 120.2(5) . . ?
C808 C807 C806 120.2(6) . . ?
C808 C807 H807 122(4) . . ?
C806 C807 H807 118(4) . . ?
C809 C808 C807 119.2(6) . . ?
C809 C808 H808 124(5) . . ?
C807 C808 H808 117(5) . . ?
C808 C809 C810 118.1(6) . . ?
C808 C809 H809 117(5) . . ?
C810 C809 H809 125(5) . . ?
N98 C810 C809 123.5(6) . . ?
N98 C810 H810 114(4) . . ?
C809 C810 H810 123(4) . . ?
N89 C901 C902 121.9(7) . . ?
N89 C901 H901 119.1 . . ?
C902 C901 H901 119.1 . . ?
C903 C902 C901 118.7(7) . . ?
C903 C902 H902 120.6 . . ?
C901 C902 H902 120.6 . . ?
C904 C903 C902 118.9(6) . . ?
C904 C903 H903 122(5) . . ?
C902 C903 H903 118(5) . . ?
C903 C904 C905 121.9(7) . . ?
C903 C904 H904 116(4) . . ?
C905 C904 H904 122(4) . . ?
N89 C905 C904 117.5(6) . . ?
N89 C905 C906 121.5(5) . . ?
C904 C905 C906 121.0(6) . . ?
N99 C906 C907 121.0(6) . . ?
N99 C906 C905 120.3(5) . . ?
C907 C906 C905 118.7(5) . . ?
C906 C907 C908 119.7(6) . . ?
C906 C907 H907 116(5) . . ?
C908 C907 H907 125(5) . . ?
C909 C908 C907 118.5(6) . . ?
C909 C908 H908 123(4) . . ?
C907 C908 H908 118(4) . . ?
C908 C909 C910 119.0(6) . . ?
C908 C909 H909 122(4) . . ?
C910 C909 H909 118(4) . . ?
N99 C910 C909 123.3(6) . . ?
N99 C910 H910 115(4) . . ?
C909 C910 H910 122(4) . . ?
C11 N11 Co1 178.1(4) . . ?
C12 N12 Co2 167.3(4) . . ?
C13 N13 Co3 173.4(4) . . ?
C14 N14 Co4 176.1(5) . . ?
C15 N15 Co5 177.5(5) . . ?
C21 N21 Co1 170.1(4) . . ?
C22 N22 Co2 174.8(4) . . ?
C23 N23 Co5 168.7(4) . . ?
C24 N24 Co4 168.1(4) . 2_667 ?
C25 N25 Co3 176.2(4) . 2_667 ?
C31 N31 Co1 168.3(4) . . ?
C32 N32 Co3 172.4(4) . . ?
C33 N33 Co5 172.8(4) . . ?
C34 N34 Co2 171.1(4) . 2_667 ?
C35 N35 Co4 172.2(4) . 2_667 ?
C38A N38A N38B 78.9(14) . . ?
C38A N38A C38B 30.4(9) . . ?
N38B N38A C38B 48.5(10) . . ?
C38B N38B N38A 81.7(18) . . ?
C38B N38B C38A 31.7(11) . . ?
N38A N38B C38A 50.0(12) . . ?
C41 N41 Co10 167.0(4) . . ?
C42 N42 Co7 172.4(4) . . ?
C43 N43 Co6 172.2(4) . . ?
C44 N44 Co8 159.2(4) . 2_756 ?
C45 N45 Co9 175.4(4) . 2_756 ?
C51 N51 Co10 175.0(4) . . ?
C52 N52 Co6 172.2(4) . . ?
C53 N53 Co7 171.7(4) . . ?
C54 N54 Co9 170.6(4) . . ?
C55 N55 Co8 166.5(4) . . ?
C61 N61 Co10 169.9(4) . . ?
C62 N62 Co9 168.3(4) . . ?
C63 N63 Co6 173.6(4) . . ?
C64 N64 Co7 166.7(4) . 2_756 ?
C65 N65 Co8 170.9(4) . 2_756 ?
O82 N82 C205 120.2(4) . . ?
O82 N82 C201 117.1(5) . . ?
C205 N82 C201 122.7(5) . . ?
O83 N83 C305 122.3(5) . . ?
O83 N83 C301 117.0(5) . . ?
C305 N83 C301 120.6(6) . . ?
O84 N84 C401 117.1(5) . . ?
O84 N84 C405 121.5(4) . . ?
C401 N84 C405 121.4(5) . . ?
O85 N85 C501 116.7(6) . . ?
O85 N85 C505 121.6(5) . . ?
C501 N85 C505 121.6(6) . . ?
O86 N86 C601 118.3(6) . . ?
O86 N86 C605 120.9(5) . . ?
C601 N86 C605 120.8(6) . . ?
O87 N87 C701 117.0(4) . . ?
O87 N87 C705 121.4(4) . . ?
C701 N87 C705 121.6(5) . . ?
O88 N88 C805 121.2(4) . . ?
O88 N88 C801 117.3(4) . . ?
C805 N88 C801 121.5(5) . . ?
C901 N89 O89 117.5(5) . . ?
C901 N89 C905 121.0(5) . . ?
O89 N89 C905 121.4(5) . . ?
C206 N92 C210 117.1(4) . . ?
C206 N92 Co2 121.5(3) . . ?
C210 N92 Co2 121.4(3) . . ?
C306 N93 C310 117.9(5) . . ?
C306 N93 Co3 121.1(4) . . ?
C310 N93 Co3 119.7(4) . . ?
C410 N94 C406 118.5(5) . . ?
C410 N94 Co4 119.9(4) . . ?
C406 N94 Co4 121.5(4) . . ?
C506 N95 C510 118.6(4) . . ?
C506 N95 Co5 122.2(3) . . ?
C510 N95 Co5 118.9(3) . . ?
C610 N96 C606 118.5(5) . . ?
C610 N96 Co6 118.8(4) . . ?
C606 N96 Co6 122.3(4) . . ?
C710 N97 C706 117.6(4) . . ?
C710 N97 Co7 118.7(3) . . ?
C706 N97 Co7 123.3(4) . . ?
C810 N98 C806 118.1(5) . . ?
C810 N98 Co8 119.1(4) . . ?
C806 N98 Co8 122.2(4) . . ?
C910 N99 C906 118.4(5) . . ?
C910 N99 Co9 119.9(4) . . ?
C906 N99 Co9 121.7(4) . . ?
C72 O72 Co2 123.3(4) . . ?
C72 O72 H72 116(6) . . ?
Co2 O72 H72 109(6) . . ?
C73 O73 Co3 124.9(4) . . ?
C73 O73 H73 116(6) . . ?
Co3 O73 H73 102(6) . . ?
C74 O74 Co4 125.9(4) . . ?
C74 O74 H74 105(6) . . ?
Co4 O74 H74 116(6) . . ?
C75 O75 Co5 119.8(4) . . ?
C75 O75 H75 111(5) . . ?
Co5 O75 H75 107(5) . . ?
C76 O76 Co6 127.0(4) . . ?
C76 O76 H76 113(7) . . ?
Co6 O76 H76 119(7) . . ?
C77 O77 Co7 126.0(4) . . ?
C77 O77 H77 109(5) . . ?
Co7 O77 H77 118(5) . . ?
C78 O78 Co8 126.9(4) . . ?
C78 O78 H78 110(7) . . ?
Co8 O78 H78 120(7) . . ?
C79 O79 Co9 123.2(3) . . ?
C79 O79 H79 110(5) . . ?
Co9 O79 H79 117(5) . . ?
N82 O82 Co2 113.6(3) . . ?
N83 O83 Co3 110.9(3) . . ?
N84 O84 Co4 114.1(3) . . ?
N85 O85 Co5 113.9(4) . . ?
N86 O86 Co6 112.2(3) . . ?
N87 O87 Co7 115.0(3) . . ?
N88 O88 Co8 110.6(3) . . ?
N89 O89 Co9 113.8(3) . . ?
O1S C1S H1A 109.5 . . ?
O1S C1S H1B 109.5 . . ?
H1A C1S H1B 109.5 . . ?
O1S C1S H1C 109.5 . . ?
H1A C1S H1C 109.5 . . ?
H1B C1S H1C 109.5 . . ?
O2S C2S H2A 109.5 . . ?
O2S C2S H2C 109.5 . . ?
H2A C2S H2C 109.5 . . ?
O2S C2S H2B 109.5 . . ?
H2A C2S H2B 109.5 . . ?
H2C C2S H2B 109.5 . . ?
O3S C3S H3B 109.5 . . ?
O3S C3S H3C 109.5 . . ?
H3B C3S H3C 109.5 . . ?
O3S C3S H3A 109.5 . . ?
H3B C3S H3A 109.5 . . ?
H3C C3S H3A 109.5 . . ?
O4S C4S H4A 109.5 . . ?
O4S C4S H4B 109.5 . . ?
H4A C4S H4B 109.5 . . ?
O4S C4S H4C 109.5 . . ?
H4A C4S H4C 109.5 . . ?
H4B C4S H4C 109.5 . . ?
O5S C5S H5C 109.5 . . ?
O5S C5S H5A 109.5 . . ?
H5C C5S H5A 109.5 . . ?
O5S C5S H5B 109.5 . . ?
H5C C5S H5B 109.5 . . ?
H5A C5S H5B 109.5 . . ?
O6S C6S H6A 109.5 . . ?
O6S C6S H6B 109.5 . . ?
H6A C6S H6B 109.5 . . ?
O6S C6S H6C 109.5 . . ?
H6A C6S H6C 109.5 . . ?
H6B C6S H6C 109.5 . . ?
O7S C7S H7B 109.5 . . ?
O7S C7S H7C 109.5 . . ?
H7B C7S H7C 109.5 . . ?
O7S C7S H7A 109.5 . . ?
H7B C7S H7A 109.5 . . ?
H7C C7S H7A 109.5 . . ?
O8S C8S H8A 109.5 . . ?
O8S C8S H8B 109.5 . . ?
H8A C8S H8B 109.5 . . ?
O8S C8S H8C 109.5 . . ?
H8A C8S H8C 109.5 . . ?
H8B C8S H8C 109.5 . . ?
O10S C10S O11S 76.4(17) . . ?
C10S O10S O11S 57.9(12) . . ?
C10S O11S O10S 45.7(9) . . ?
O12S C12S O13S 151(3) . 2_667 ?
O13S C13S C14S 114(4) . . ?
C13S O13S C12S 120(4) . 2_667 ?
O14S C14S C13S 113(4) . . ?
N16S C16S C17S 178.4(11) . . ?
C16S C17S H17A 109.5 . . ?
C16S C17S H17B 109.5 . . ?
H17A C17S H17B 109.5 . . ?
C16S C17S H17C 109.5 . . ?
H17A C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
N18S C18S C19S 172.1(11) . . ?
C18S C19S H19B 109.5 . . ?
C18S C19S H19A 109.5 . . ?
H19B C19S H19A 109.5 . . ?
C18S C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
H19A C19S H19C 109.5 . . ?
N20S C20S C21S 179.9(8) . . ?
C20S C21S H21C 109.5 . . ?
C20S C21S H21B 109.5 . . ?
H21C C21S H21B 109.5 . . ?
C20S C21S H21A 109.5 . . ?
H21C C21S H21A 109.5 . . ?
H21B C21S H21A 109.5 . . ?
N22S C22S C23S 179.6(6) . . ?
C22S C23S H23A 109.5 . . ?
C22S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
C22S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
N24S C24S C25S 178.5(19) . . ?
C24S C25S H25A 109.5 . . ?
C24S C25S H25B 109.5 . . ?
H25A C25S H25B 109.5 . . ?
C24S C25S H25C 109.5 . . ?
H25A C25S H25C 109.5 . . ?
H25B C25S H25C 109.5 . . ?
N26S C26S C27S 159(3) . . ?
C26S C27S H27A 109.5 . . ?
C26S C27S H27B 109.5 . . ?
H27A C27S H27B 109.5 . . ?
C26S C27S H27C 109.5 . . ?
H27A C27S H27C 109.5 . . ?
H27B C27S H27C 109.5 . . ?
N28S C28S C29S 170(3) . . ?
C28S C29S H29A 109.5 . . ?
C28S C29S H29B 109.5 . . ?
H29A C29S H29B 109.5 . . ?
C28S C29S H29C 109.5 . . ?
H29A C29S H29C 109.5 . . ?
H29B C29S H29C 109.5 . . ?
N30S C30S C31S 150(7) . . ?
C30S C31S H31A 109.5 . . ?
C30S C31S H31B 109.5 . . ?
H31A C31S H31B 109.5 . . ?
C30S C31S H31C 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
N32S C32S C33S 175(5) . . ?
N34S C34S C35S 171(4) . . ?
N36S C36S C37S 146.5(9) . . ?
C36S C37S H37A 109.5 . . ?
C36S C37S H37B 109.5 . . ?
H37A C37S H37B 109.5 . . ?
C36S C37S H37C 109.5 . . ?
H37A C37S H37C 109.5 . . ?
H37B C37S H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N82 C201 C202 C203 1.2(10) . . . . ?
C201 C202 C203 C204 -2.0(11) . . . . ?
C202 C203 C204 C205 0.3(9) . . . . ?
C203 C204 C205 N82 2.2(8) . . . . ?
C203 C204 C205 C206 -176.5(5) . . . . ?
N82 C205 C206 N92 38.2(7) . . . . ?
C204 C205 C206 N92 -143.1(5) . . . . ?
N82 C205 C206 C207 -142.1(5) . . . . ?
C204 C205 C206 C207 36.6(7) . . . . ?
N92 C206 C207 C208 0.1(9) . . . . ?
C205 C206 C207 C208 -179.6(5) . . . . ?
C206 C207 C208 C209 1.5(9) . . . . ?
C207 C208 C209 C210 -1.5(9) . . . . ?
C208 C209 C210 N92 0.0(9) . . . . ?
N83 C301 C302 C303 0.9(10) . . . . ?
C301 C302 C303 C304 1.3(10) . . . . ?
C302 C303 C304 C305 -1.5(10) . . . . ?
C303 C304 C305 N83 -0.6(9) . . . . ?
C303 C304 C305 C306 180.0(6) . . . . ?
N83 C305 C306 N93 -45.0(8) . . . . ?
C304 C305 C306 N93 134.4(6) . . . . ?
N83 C305 C306 C307 137.7(6) . . . . ?
C304 C305 C306 C307 -42.9(9) . . . . ?
N93 C306 C307 C308 1.3(12) . . . . ?
C305 C306 C307 C308 178.4(7) . . . . ?
C306 C307 C308 C309 -2.8(13) . . . . ?
C307 C308 C309 C310 3.4(14) . . . . ?
C308 C309 C310 N93 -2.5(12) . . . . ?
N38A C38A C38B N38B 0.3(19) . . . . ?
W3 C38A C38B N38B -179.8(13) . . . . ?
N38B C38A C38B N38A 0(2) . . . . ?
W3 C38A C38B N38A 179.9(11) . . . . ?
N38A C38A C38B W3 -179.9(11) . . . . ?
N38B C38A C38B W3 179.8(13) . . . . ?
N84 C401 C402 C403 -0.3(14) . . . . ?
C401 C402 C403 C404 -0.5(14) . . . . ?
C402 C403 C404 C405 1.4(13) . . . . ?
C403 C404 C405 N84 -1.5(10) . . . . ?
C403 C404 C405 C406 178.5(7) . . . . ?
N84 C405 C406 N94 -34.8(7) . . . . ?
C404 C405 C406 N94 145.2(6) . . . . ?
N84 C405 C406 C407 147.5(5) . . . . ?
C404 C405 C406 C407 -32.5(8) . . . . ?
N94 C406 C407 C408 0.2(8) . . . . ?
C405 C406 C407 C408 177.9(5) . . . . ?
C406 C407 C408 C409 -1.7(9) . . . . ?
C407 C408 C409 C410 1.8(9) . . . . ?
C408 C409 C410 N94 -0.5(9) . . . . ?
N85 C501 C502 C503 6(2) . . . . ?
C501 C502 C503 C504 1(2) . . . . ?
C502 C503 C504 C505 -5.2(19) . . . . ?
C503 C504 C505 N85 2.9(16) . . . . ?
C503 C504 C505 C506 -174.7(10) . . . . ?
N85 C505 C506 N95 -36.2(10) . . . . ?
C504 C505 C506 N95 141.4(8) . . . . ?
N85 C505 C506 C507 147.2(7) . . . . ?
C504 C505 C506 C507 -35.3(11) . . . . ?
N95 C506 C507 C508 -0.3(8) . . . . ?
C505 C506 C507 C508 176.3(6) . . . . ?
C506 C507 C508 C509 0.2(9) . . . . ?
C507 C508 C509 C510 0.1(9) . . . . ?
C508 C509 C510 N95 -0.4(8) . . . . ?
N86 C601 C602 C603 0.8(12) . . . . ?
C601 C602 C603 C604 -0.7(12) . . . . ?
C602 C603 C604 C605 0.4(11) . . . . ?
C603 C604 C605 N86 -0.1(9) . . . . ?
C603 C604 C605 C606 -179.4(6) . . . . ?
N86 C605 C606 N96 40.3(8) . . . . ?
C604 C605 C606 N96 -140.4(6) . . . . ?
N86 C605 C606 C607 -140.8(6) . . . . ?
C604 C605 C606 C607 38.5(9) . . . . ?
N96 C606 C607 C608 0.1(11) . . . . ?
C605 C606 C607 C608 -178.8(7) . . . . ?
C606 C607 C608 C609 0.4(14) . . . . ?
C607 C608 C609 C610 -0.5(14) . . . . ?
C608 C609 C610 N96 0.0(12) . . . . ?
N87 C701 C702 C703 -0.5(11) . . . . ?
C701 C702 C703 C704 -0.9(12) . . . . ?
C702 C703 C704 C705 2.0(11) . . . . ?
C703 C704 C705 N87 -1.7(9) . . . . ?
C703 C704 C705 C706 177.5(6) . . . . ?
N87 C705 C706 N97 -36.1(7) . . . . ?
C704 C705 C706 N97 144.7(5) . . . . ?
N87 C705 C706 C707 145.5(5) . . . . ?
C704 C705 C706 C707 -33.7(8) . . . . ?
N97 C706 C707 C708 -2.0(8) . . . . ?
C705 C706 C707 C708 176.3(5) . . . . ?
C706 C707 C708 C709 0.6(8) . . . . ?
C707 C708 C709 C710 1.2(9) . . . . ?
C708 C709 C710 N97 -1.7(9) . . . . ?
N88 C801 C802 C803 -1.2(8) . . . . ?
C801 C802 C803 C804 -0.4(9) . . . . ?
C802 C803 C804 C805 0.2(9) . . . . ?
C803 C804 C805 N88 1.6(8) . . . . ?
C803 C804 C805 C806 -176.0(5) . . . . ?
N88 C805 C806 N98 -37.2(7) . . . . ?
C804 C805 C806 N98 140.4(5) . . . . ?
N88 C805 C806 C807 146.0(5) . . . . ?
C804 C805 C806 C807 -36.4(8) . . . . ?
N98 C806 C807 C808 0.4(10) . . . . ?
C805 C806 C807 C808 177.2(6) . . . . ?
C806 C807 C808 C809 0.0(11) . . . . ?
C807 C808 C809 C810 0.0(12) . . . . ?
C808 C809 C810 N98 -0.5(11) . . . . ?
N89 C901 C902 C903 -0.2(10) . . . . ?
C901 C902 C903 C904 -0.2(10) . . . . ?
C902 C903 C904 C905 1.0(10) . . . . ?
C903 C904 C905 N89 -1.3(9) . . . . ?
C903 C904 C905 C906 177.9(6) . . . . ?
N89 C905 C906 N99 -30.7(7) . . . . ?
C904 C905 C906 N99 150.1(5) . . . . ?
N89 C905 C906 C907 151.0(5) . . . . ?
C904 C905 C906 C907 -28.1(8) . . . . ?
N99 C906 C907 C908 -1.4(8) . . . . ?
C905 C906 C907 C908 176.9(5) . . . . ?
C906 C907 C908 C909 1.8(8) . . . . ?
C907 C908 C909 C910 -0.5(9) . . . . ?
C908 C909 C910 N99 -1.3(9) . . . . ?
C38B C38A N38A N38B -0.3(19) . . . . ?
N38B C38A N38A C38B 0.3(19) . . . . ?
N38B C38B N38A C38A -180(3) . . . . ?
W3 C38B N38A C38A 0.1(14) . . . . ?
C38A C38B N38A N38B 180(3) . . . . ?
W3 C38B N38A N38B 179.7(17) . . . . ?
C38A C38B N38B N38A -0.3(19) . . . . ?
N38A C38B N38B C38A 0.3(19) . . . . ?
C38A N38A N38B C38B 0.2(13) . . . . ?
C38B N38A N38B C38A -0.2(13) . . . . ?
N38A C38A N38B C38B -180(2) . . . . ?
W3 C38A N38B C38B 0.2(17) . . . . ?
C38B C38A N38B N38A 180(2) . . . . ?
W3 C38A N38B N38A 179.9(14) . . . . ?
C204 C205 N82 O82 176.3(4) . . . . ?
C206 C205 N82 O82 -4.9(7) . . . . ?
C204 C205 N82 C201 -3.1(7) . . . . ?
C206 C205 N82 C201 175.7(5) . . . . ?
C202 C201 N82 O82 -178.0(6) . . . . ?
C202 C201 N82 C205 1.4(9) . . . . ?
C304 C305 N83 O83 -176.6(5) . . . . ?
C306 C305 N83 O83 2.9(8) . . . . ?
C304 C305 N83 C301 2.9(8) . . . . ?
C306 C305 N83 C301 -177.7(5) . . . . ?
C302 C301 N83 O83 176.4(5) . . . . ?
C302 C301 N83 C305 -3.1(9) . . . . ?
C402 C401 N84 O84 -179.0(7) . . . . ?
C402 C401 N84 C405 0.1(11) . . . . ?
C404 C405 N84 O84 179.8(5) . . . . ?
C406 C405 N84 O84 -0.2(8) . . . . ?
C404 C405 N84 C401 0.8(9) . . . . ?
C406 C405 N84 C401 -179.2(6) . . . . ?
C502 C501 N85 O85 173.5(11) . . . . ?
C502 C501 N85 C505 -8.8(19) . . . . ?
C504 C505 N85 O85 -178.3(8) . . . . ?
C506 C505 N85 O85 -0.7(11) . . . . ?
C504 C505 N85 C501 4.2(15) . . . . ?
C506 C505 N85 C501 -178.2(10) . . . . ?
C602 C601 N86 O86 -178.5(6) . . . . ?
C602 C601 N86 C605 -0.5(10) . . . . ?
C604 C605 N86 O86 178.1(5) . . . . ?
C606 C605 N86 O86 -2.6(8) . . . . ?
C604 C605 N86 C601 0.2(9) . . . . ?
C606 C605 N86 C601 179.5(6) . . . . ?
C702 C701 N87 O87 -178.3(6) . . . . ?
C702 C701 N87 C705 0.8(9) . . . . ?
C704 C705 N87 O87 179.3(5) . . . . ?
C706 C705 N87 O87 0.2(7) . . . . ?
C704 C705 N87 C701 0.3(8) . . . . ?
C706 C705 N87 C701 -178.9(5) . . . . ?
C804 C805 N88 O88 178.1(4) . . . . ?
C806 C805 N88 O88 -4.2(7) . . . . ?
C804 C805 N88 C801 -3.2(7) . . . . ?
C806 C805 N88 C801 174.5(5) . . . . ?
C802 C801 N88 O88 -178.2(5) . . . . ?
C802 C801 N88 C805 3.1(8) . . . . ?
C902 C901 N89 O89 -179.2(5) . . . . ?
C902 C901 N89 C905 -0.1(9) . . . . ?
C904 C905 N89 C901 0.9(8) . . . . ?
C906 C905 N89 C901 -178.3(5) . . . . ?
C904 C905 N89 O89 179.9(5) . . . . ?
C906 C905 N89 O89 0.7(7) . . . . ?
C207 C206 N92 C210 -1.6(8) . . . . ?
C205 C206 N92 C210 178.1(5) . . . . ?
C207 C206 N92 Co2 175.4(4) . . . . ?
C205 C206 N92 Co2 -4.9(7) . . . . ?
C209 C210 N92 C206 1.5(8) . . . . ?
C209 C210 N92 Co2 -175.5(4) . . . . ?
C307 C306 N93 C310 -0.3(9) . . . . ?
C305 C306 N93 C310 -177.5(5) . . . . ?
C307 C306 N93 Co3 -166.7(5) . . . . ?
C305 C306 N93 Co3 16.1(7) . . . . ?
C309 C310 N93 C306 0.9(9) . . . . ?
C309 C310 N93 Co3 167.5(5) . . . . ?
C409 C410 N94 C406 -1.0(8) . . . . ?
C409 C410 N94 Co4 176.1(4) . . . . ?
C407 C406 N94 C410 1.2(7) . . . . ?
C405 C406 N94 C410 -176.5(5) . . . . ?
C407 C406 N94 Co4 -175.9(4) . . . . ?
C405 C406 N94 Co4 6.4(6) . . . . ?
C507 C506 N95 C510 0.1(8) . . . . ?
C505 C506 N95 C510 -176.4(5) . . . . ?
C507 C506 N95 Co5 -173.5(4) . . . . ?
C505 C506 N95 Co5 10.0(7) . . . . ?
C509 C510 N95 C506 0.2(8) . . . . ?
C509 C510 N95 Co5 174.1(4) . . . . ?
C609 C610 N96 C606 0.6(10) . . . . ?
C609 C610 N96 Co6 -171.7(6) . . . . ?
C607 C606 N96 C610 -0.6(9) . . . . ?
C605 C606 N96 C610 178.3(5) . . . . ?
C607 C606 N96 Co6 171.3(5) . . . . ?
C605 C606 N96 Co6 -9.8(8) . . . . ?
C709 C710 N97 C706 0.2(8) . . . . ?
C709 C710 N97 Co7 173.8(5) . . . . ?
C707 C706 N97 C710 1.6(7) . . . . ?
C705 C706 N97 C710 -176.7(5) . . . . ?
C707 C706 N97 Co7 -171.6(4) . . . . ?
C705 C706 N97 Co7 10.1(6) . . . . ?
C809 C810 N98 C806 0.9(9) . . . . ?
C809 C810 N98 Co8 172.5(5) . . . . ?
C807 C806 N98 C810 -0.9(8) . . . . ?
C805 C806 N98 C810 -177.7(5) . . . . ?
C807 C806 N98 Co8 -172.2(4) . . . . ?
C805 C806 N98 Co8 10.9(6) . . . . ?
C909 C910 N99 C906 1.7(8) . . . . ?
C909 C910 N99 Co9 -175.6(5) . . . . ?
C907 C906 N99 C910 -0.4(8) . . . . ?
C905 C906 N99 C910 -178.6(5) . . . . ?
C907 C906 N99 Co9 176.9(4) . . . . ?
C905 C906 N99 Co9 -1.3(7) . . . . ?
C205 N82 O82 Co2 -56.1(5) . . . . ?
C201 N82 O82 Co2 123.4(4) . . . . ?
C305 N83 O83 Co3 59.8(5) . . . . ?
C301 N83 O83 Co3 -119.6(4) . . . . ?
C401 N84 O84 Co4 -122.3(5) . . . . ?
C405 N84 O84 Co4 58.6(5) . . . . ?
C501 N85 O85 Co5 -124.3(9) . . . . ?
C505 N85 O85 Co5 58.1(8) . . . . ?
C601 N86 O86 Co6 118.8(5) . . . . ?
C605 N86 O86 Co6 -59.1(5) . . . . ?
C701 N87 O87 Co7 -124.6(4) . . . . ?
C705 N87 O87 Co7 56.3(5) . . . . ?
C805 N88 O88 Co8 66.1(5) . . . . ?
C801 N88 O88 Co8 -112.7(4) . . . . ?
C901 N89 O89 Co9 -123.8(4) . . . . ?
C905 N89 O89 Co9 57.1(5) . . . . ?
C14S C13S O13S C12S 97(4) . . . 2_667 ?
O13S C13S C14S O14S 174(4) . . . . ?


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1429838'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_date             2015-11-28T13:35:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C165 H164.50 Co9 N69.50 O24 W6'
_chemical_formula_sum            'C165 H164.50 Co9 N69.50 O24 W6'
_chemical_formula_weight         5138.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.4379(4)
_cell_length_b                   35.2593(9)
_cell_length_c                   30.9195(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.670(6)
_cell_angle_gamma                90
_cell_volume                     21182.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    100685
_cell_measurement_theta_min      3.041
_cell_measurement_theta_max      27.484
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10080

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.667
_exptl_absorpt_correction_T_min  0.3229
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.1218
_diffrn_reflns_number            100685
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.965
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.933
_reflns_Friedel_coverage         0.935
_reflns_number_total             46872
_reflns_number_gt                38434
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+746.2759P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         46872
_refine_ls_number_parameters     2207
_refine_ls_number_restraints     431
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.107
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.083
_refine_diff_density_min         -3.45
_refine_diff_density_rms         0.263

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Restraints used during the refinement:
DFIX  1.4 0.01 O13S C13S
DFIX  1.6 0.02 C13S C14S
DFIX  2.0 0.02 O25S C26S
DFIX  1.6 0.01 C24S C23S
DFIX  1.55 0.002 C16S C15S
DFIX  1.44 0.002 C15S O15S
DFIX  1.35 0.02 C5S C6S
DFIX  1.45 0.01 C408 C407
DFIX  1.40 0.01 C73 C83
DFIX  1.32 0.005 C19S O19S
DFIX  1.40 0.01 C19S C20S
DFIX  1.35 0.01 C7S C8S
DFIX  2.57 0.005 O23S O36S
DFIX  1.58 0.01 C605 C606
DELU  0.002 C604 C605 C606 N96
DELU  0.005 C73 O73
DELU  0.01 C305 N83 C301
DELU  0.005 C907 C908 C909
DELU  0.005 C310 C309 C308 C307
DELU  0.005 C305 C304 C303
DELU  0.005 C801 C802 N98
DELU  0.005 C810 C809 N88
DELU  0.01 N88 O88
DELU  0.005 C501 C502 N85
DELU  0.003 C206 C205 N92
DELU  0.005 C507 C508 C509
DELU  0.005 C203 C204
DELU  0.002 C14 N14
DELU  0.001 C12 N12
DELU  0.002 C803 C804 C805
DELU  0.005 C610 C609 C608
DELU  0.005 C407 C406
DELU  0.005 C404 C403 C402 C401
DELU  0.002 N13 C13
DELU  0.002 C56 N56
DELU  0.005 C603 C602
DELU  0.003 C703 C704 C705
DELU  0.005 C408 C407
DELU  0.005 C506 N95
DELU  0.002 C903 C904 C902 C905
DELU  0.005 C502 C501
DELU  0.005 C503 C504
DELU  0.005 C604 C603
DELU  0.002 C12 N12
DELU  0.005 C805 C806
ISOR  0.005 C21 C41 C23 C605 C706 C305 N12 C54 C63 C406 C53 N61
ISOR  0.01 N14 C65 C11 N18 N22 C25 C907 C34 C403 C507 C608
ISOR  0.003 C55 C705 C33 C707 C51 N35 C13 C806 C65 C205 C31 C58
ISOR  0.005 C73 C44 C42 C306 C307 N82 N53 C905 N94 N84 C24 N63
ISOR  0.004 C56 C15 C902 C18 C201 C77 C807 N17 C704 C407 C405 C404
The crystal structure contains the significant structural disorder related to 
some terminal cyanides coordinated to W centers, carbon atoms 
of one 2,2'-bpmo ligands,and some coordinated and crystallization 
ethanol molecules.
Thus, in order to maintain the proper geometries, and to ensure the convergence of the
refinement process, following restrains were added:
a) DFIX restrains for bond lengths for C-C and C-O bonds within the selected ethanol molecules,
and some C-C bonds of 2,2'-bpmo ligands;
b) DELU and ISOR restraints on thermal ellipsoids of some terminal cyanides, 
and carbon atoms of some 2,2'-bpmo ligands.
Despite using the number of restraints, still some non-hydrogen atoms of 
coordinated part of the structure had to be refined only isotropically. 
Thus, the following alert A appeared:
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s)        31
The explanation:
Some terminal cyanides coordinated to W centers and some ethanol molecules 
coordinated to Co centers were found to be highly disordered, 
probably due to the influence of strongly disorded non-coordinated solvent
molecules which appeared in their close surroundings.
All the attempts to refine the related carbon and nitrogen atoms 
of cyanides and ethanolswere unsuccessful giving 
negative thermal ellipsoids and the unstable refinement. 
Thus, these atoms were refined isotropically.
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.1285(2) 0.84698(12) 0.30662(13) 0.0177(6) Uani 1 1 d . . . . .
Co2 Co 0.2690(2) 0.97253(11) 0.42439(12) 0.0214(8) Uani 1 1 d . . . . .
Co3 Co 0.43631(19) 0.85992(12) 0.26781(13) 0.0259(8) Uani 1 1 d . . . . .
Co4 Co -0.0165(2) 1.00318(12) 0.26226(13) 0.0265(9) Uani 1 1 d . . . . .
Co5 Co 0.0895(2) 0.80723(11) 0.49557(13) 0.0256(8) Uani 1 1 d . . . . .
Co6 Co 0.1636(2) 0.88402(11) 0.11742(12) 0.0267(9) Uani 1 1 d . . . . .
Co7 Co -0.17818(19) 0.83491(12) 0.35153(13) 0.0258(8) Uani 1 1 d . . . . .
Co8 Co 0.2728(2) 0.69026(11) 0.35005(13) 0.0247(8) Uani 1 1 d . . . . .
Co9 Co -0.0069(2) 0.72120(11) 0.18770(13) 0.0263(9) Uani 1 1 d . . . . .
W1 W 0.25215(6) 0.97200(3) 0.24900(4) 0.0191(2) Uani 1 1 d . . . . .
W2 W -0.00103(6) 0.93669(3) 0.41922(4) 0.0201(2) Uani 1 1 d . . . . .
W3 W 0.33358(6) 0.82534(3) 0.42297(4) 0.0186(2) Uani 1 1 d . . . . .
W4 W 0.00395(6) 0.72187(3) 0.36161(4) 0.0216(2) Uani 1 1 d . . . . .
W5 W -0.08264(6) 0.86690(3) 0.19311(4) 0.0217(2) Uani 1 1 d . . . . .
W6 W 0.26276(6) 0.75920(3) 0.19518(4) 0.0209(2) Uani 1 1 d . . . . .
C11 C 0.1965(13) 0.9216(9) 0.2658(9) 0.024(6) Uani 1 1 d . U . . .
C12 C 0.2526(15) 0.9683(8) 0.3168(9) 0.026(6) Uani 1 1 d . U . . .
C13 C 0.3253(15) 0.9260(9) 0.2637(9) 0.026(6) Uani 1 1 d . U . . .
C14 C 0.1448(16) 0.9893(7) 0.2567(8) 0.023(5) Uani 1 1 d . U . . .
C15 C 0.2311(17) 0.9394(10) 0.1921(11) 0.036(7) Uani 1 1 d . U . . .
C16 C 0.2323(18) 1.0136(9) 0.1987(10) 0.038(8) Uani 1 1 d . . . . .
C17 C 0.281(2) 1.0257(11) 0.2759(10) 0.053(11) Uani 1 1 d . . . . .
C18 C 0.3519(13) 0.9836(7) 0.2137(8) 0.017(5) Uani 1 1 d . U . . .
C201 C 0.3305(16) 1.0738(9) 0.4012(10) 0.034(7) Uani 1 1 d . U . . .
H201 H 0.3073 1.0739 0.3737 0.041 Uiso 1 1 calc R U . . .
C202 C 0.385(2) 1.0973(11) 0.4057(15) 0.063(12) Uani 1 1 d . . . . .
H202 H 0.4004 1.1125 0.3826 0.076 Uiso 1 1 calc R U . . .
C203 C 0.417(2) 1.0978(15) 0.448(2) 0.094(18) Uani 1 1 d . U . . .
H203 H 0.4535 1.1149 0.455 0.112 Uiso 1 1 calc R U . . .
C204 C 0.3916(18) 1.0710(10) 0.4819(13) 0.050(8) Uani 1 1 d . U . . .
H204 H 0.4117 1.0692 0.5102 0.06 Uiso 1 1 calc R U . . .
C205 C 0.3361(16) 1.0491(9) 0.4677(10) 0.036(6) Uani 1 1 d . U . . .
C206 C 0.3126(13) 1.0215(8) 0.5040(8) 0.024(5) Uani 1 1 d . U . . .
C207 C 0.313(2) 1.0334(12) 0.5475(12) 0.058(11) Uani 1 1 d . . . . .
H207 H 0.3292 1.0579 0.5558 0.069 Uiso 1 1 calc R U . . .
C208 C 0.289(3) 1.0066(10) 0.5788(11) 0.070(15) Uani 1 1 d . . . . .
H208 H 0.2863 1.0138 0.6083 0.084 Uiso 1 1 calc R U . . .
C209 C 0.2710(18) 0.9729(14) 0.5668(12) 0.057(12) Uani 1 1 d . . . . .
H209 H 0.2592 0.9547 0.5879 0.069 Uiso 1 1 calc R U . . .
C210 C 0.269(2) 0.9628(8) 0.5228(8) 0.037(8) Uani 1 1 d . . . . .
H210 H 0.2523 0.9382 0.5151 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0552(12) 0.9041(7) 0.3721(8) 0.016(5) Uani 1 1 d . U . . .
C22 C 0.0365(15) 0.8855(8) 0.4484(10) 0.029(7) Uani 1 1 d . . . . .
C23 C -0.0677(14) 0.8955(8) 0.3926(9) 0.025(6) Uani 1 1 d . U . . .
C24 C 0.1038(14) 0.9527(8) 0.4294(8) 0.021(6) Uani 1 1 d . U . . .
C25 C -0.0149(15) 0.9658(7) 0.3570(9) 0.025(6) Uani 1 1 d . U . . .
C26 C -0.0141(17) 0.9388(10) 0.4875(11) 0.038(8) Uiso 1 1 d . . . . .
C27 C -0.1104(17) 0.9516(10) 0.4213(10) 0.037(8) Uiso 1 1 d . . . . .
C28 C 0.0009(13) 0.9980(7) 0.4351(8) 0.017(5) Uiso 1 1 d . . . . .
C301 C 0.557(2) 0.9452(10) 0.2506(14) 0.053(10) Uani 1 1 d . U . . .
H301 H 0.5261 0.963 0.2619 0.064 Uiso 1 1 calc R U . . .
C302 C 0.606(3) 0.9569(18) 0.2231(19) 0.091(18) Uani 1 1 d . . . . .
H302 H 0.6111 0.9831 0.2168 0.11 Uiso 1 1 calc R U . . .
C303 C 0.648(2) 0.9318(15) 0.2049(15) 0.071(13) Uani 1 1 d . U . . .
H303 H 0.679 0.9399 0.1838 0.085 Uiso 1 1 calc R U . . .
C304 C 0.6451(17) 0.8948(13) 0.2165(11) 0.050(9) Uani 1 1 d . U . . .
H304 H 0.679 0.8781 0.2058 0.06 Uiso 1 1 calc R U . . .
C305 C 0.5958(17) 0.8801(10) 0.2429(10) 0.035(6) Uani 1 1 d . U . . .
C306 C 0.5895(14) 0.8416(8) 0.2556(9) 0.025(6) Uani 1 1 d . U . . .
C307 C 0.6487(16) 0.8173(9) 0.2558(9) 0.034(6) Uani 1 1 d . U . . .
H307 H 0.6932 0.8278 0.2521 0.041 Uiso 1 1 calc R U . . .
C308 C 0.6408(18) 0.7776(10) 0.2614(9) 0.038(6) Uani 1 1 d . U . . .
H308 H 0.6788 0.7607 0.2621 0.045 Uiso 1 1 calc R U . . .
C309 C 0.5759(19) 0.7659(10) 0.2656(11) 0.045(7) Uani 1 1 d . U . . .
H309 H 0.5693 0.7395 0.2695 0.054 Uiso 1 1 calc R U . . .
C310 C 0.5175(18) 0.7881(10) 0.2647(11) 0.041(8) Uani 1 1 d . U . . .
H310 H 0.4731 0.777 0.2655 0.05 Uiso 1 1 calc R U . . .
C31 C 0.2570(14) 0.8381(8) 0.3720(9) 0.020(6) Uani 1 1 d . U . . .
C32 C 0.3049(13) 0.7730(8) 0.3917(9) 0.024(6) Uani 1 1 d . . . . .
C33 C 0.2350(15) 0.8122(8) 0.4479(9) 0.026(6) Uani 1 1 d . U . . .
C34 C 0.3875(15) 0.8330(8) 0.3639(10) 0.027(6) Uani 1 1 d . U . . .
C35 C 0.3006(17) 0.8844(11) 0.4302(10) 0.041(8) Uani 1 1 d . . . . .
C36 C 0.4068(17) 0.7810(10) 0.4409(10) 0.037(7) Uiso 1 1 d . . . . .
C37 C 0.337(3) 0.8326(15) 0.4938(17) 0.074(13) Uiso 1 1 d . . . . .
C38 C 0.4305(16) 0.8543(9) 0.4398(10) 0.032(7) Uiso 1 1 d . . . . .
C401 C 0.013(2) 1.1127(10) 0.2591(13) 0.060(11) Uani 1 1 d . U . . .
H401 H 0.0592 1.1114 0.269 0.072 Uiso 1 1 calc R U . . .
C402 C -0.018(3) 1.1454(12) 0.2353(13) 0.064(10) Uani 1 1 d . U . . .
H402 H 0.008 1.1677 0.2309 0.077 Uiso 1 1 calc R U . . .
C403 C -0.086(3) 1.1432(14) 0.2192(15) 0.073(10) Uani 1 1 d . U . . .
H403 H -0.1037 1.1648 0.2042 0.088 Uiso 1 1 calc R U . . .
C404 C -0.131(3) 1.1112(14) 0.2233(15) 0.072(10) Uani 1 1 d . U . . .
H404 H -0.1748 1.108 0.2089 0.087 Uiso 1 1 calc R U . . .
C405 C -0.098(3) 1.0847(18) 0.2536(19) 0.096(17) Uani 1 1 d . U . . .
C406 C -0.150(2) 1.0522(13) 0.2593(14) 0.063(9) Uani 1 1 d . U . . .
C407 C -0.212(2) 1.0582(13) 0.2610(14) 0.071(9) Uani 1 1 d D U . . .
H407 H -0.2279 1.0837 0.2589 0.086 Uiso 1 1 calc R U . . .
C408 C -0.2636(16) 1.0288(10) 0.2660(13) 0.055(9) Uani 1 1 d D U . . .
H408 H -0.3114 1.0343 0.2672 0.066 Uiso 1 1 calc R U . . .
C409 C -0.238(2) 0.9919(14) 0.2689(13) 0.067(13) Uani 1 1 d . . . . .
H409 H -0.2675 0.9705 0.2719 0.081 Uiso 1 1 calc R U . . .
C410 C -0.1691(17) 0.9885(11) 0.2671(11) 0.047(10) Uani 1 1 d . . . . .
H410 H -0.1513 0.9634 0.2686 0.057 Uiso 1 1 calc R U . . .
C41 C 0.0611(13) 0.7726(8) 0.3482(8) 0.019(5) Uani 1 1 d . U . . .
C42 C 0.0044(13) 0.7258(7) 0.2904(9) 0.018(5) Uani 1 1 d . U . . .
C43 C 0.1091(16) 0.7024(8) 0.3511(8) 0.025(6) Uani 1 1 d . . . . .
C44 C 0.0255(16) 0.7532(9) 0.4228(10) 0.031(7) Uani 1 1 d . U . . .
C45 C -0.0681(14) 0.7673(9) 0.3509(9) 0.022(6) Uani 1 1 d . . . . .
C46 C -0.0153(19) 0.6684(11) 0.3333(12) 0.047(9) Uiso 1 1 d . . . . .
C47 C 0.0276(17) 0.6796(10) 0.4097(11) 0.040(8) Uiso 1 1 d . . . . .
C48 C -0.093(2) 0.7087(12) 0.3812(13) 0.059(10) Uiso 1 1 d . . . . .
C501 C 0.091(3) 0.6989(12) 0.5282(15) 0.080(13) Uani 1 1 d . U . . .
H501 H 0.136 0.6955 0.5183 0.096 Uiso 1 1 calc R U . . .
C502 C 0.051(3) 0.6680(16) 0.5312(13) 0.091(17) Uani 1 1 d . U . . .
H502 H 0.0671 0.6429 0.5269 0.109 Uiso 1 1 calc R U . . .
C503 C -0.026(4) 0.6777(13) 0.5428(15) 0.11(2) Uani 1 1 d . U . . .
H503 H -0.0582 0.6576 0.5461 0.135 Uiso 1 1 calc R U . . .
C504 C -0.048(2) 0.7142(14) 0.5482(15) 0.071(12) Uani 1 1 d . U . . .
H504 H -0.0947 0.7201 0.5521 0.086 Uiso 1 1 calc R U . . .
C505 C 0.003(2) 0.7431(11) 0.5479(12) 0.064(12) Uani 1 1 d . . . . .
C506 C -0.022(2) 0.7817(11) 0.5569(11) 0.051(9) Uani 1 1 d . U . . .
C507 C -0.069(2) 0.7880(13) 0.5905(13) 0.062(9) Uani 1 1 d . U . . .
H507 H -0.0822 0.7674 0.6081 0.074 Uiso 1 1 calc R U . . .
C508 C -0.094(2) 0.8227(13) 0.5977(14) 0.068(11) Uani 1 1 d . U . . .
H508 H -0.1274 0.8265 0.6189 0.081 Uiso 1 1 calc R U . . .
C509 C -0.070(2) 0.8522(13) 0.5747(13) 0.064(11) Uani 1 1 d . U . . .
H509 H -0.0871 0.8772 0.5789 0.076 Uiso 1 1 calc R U . . .
C510 C -0.0225(17) 0.8444(13) 0.5455(11) 0.053(10) Uani 1 1 d . . . . .
H510 H -0.0054 0.8657 0.5306 0.064 Uiso 1 1 calc R U . . .
C51 C -0.0046(14) 0.8540(8) 0.2400(9) 0.022(6) Uani 1 1 d . U . . .
C52 C -0.1317(18) 0.8587(9) 0.2549(8) 0.033(7) Uani 1 1 d . . . . .
C53 C -0.0517(15) 0.9207(9) 0.2217(9) 0.029(6) Uani 1 1 d . U . . .
C54 C 0.0147(17) 0.8783(9) 0.1637(10) 0.033(7) Uani 1 1 d . U . . .
C55 C -0.0521(13) 0.8088(8) 0.1821(8) 0.020(5) Uani 1 1 d . U . . .
C56 C -0.0938(15) 0.8643(9) 0.1231(10) 0.031(6) Uani 1 1 d . U . . .
C57 C -0.157(2) 0.9095(9) 0.1777(13) 0.057(11) Uani 1 1 d . . . . .
C58 C -0.1781(17) 0.8377(10) 0.1806(11) 0.039(8) Uani 1 1 d . U . . .
C601 C 0.277(2) 0.8503(11) 0.0251(14) 0.060(11) Uani 1 1 d . . . . .
H601 H 0.3044 0.8353 0.0443 0.072 Uiso 1 1 calc R U . . .
C602 C 0.274(2) 0.8410(13) -0.0175(13) 0.069(11) Uani 1 1 d . U . . .
H602 H 0.3004 0.8204 -0.028 0.083 Uiso 1 1 calc R U . . .
C603 C 0.232(2) 0.8631(12) -0.0463(13) 0.065(10) Uani 1 1 d . U . . .
H603 H 0.2294 0.8579 -0.0765 0.078 Uiso 1 1 calc R U . . .
C604 C 0.194(2) 0.8922(10) -0.0287(11) 0.053(9) Uani 1 1 d . U . . .
H604 H 0.1647 0.9077 -0.0465 0.064 Uiso 1 1 calc R U . . .
C605 C 0.1989(16) 0.8981(8) 0.0151(10) 0.041(6) Uani 1 1 d D U . . .
C606 C 0.1581(12) 0.9331(7) 0.0337(8) 0.028(5) Uani 1 1 d D U . . .
C607 C 0.1424(13) 0.9627(9) 0.0084(8) 0.030(7) Uani 1 1 d . . . . .
H607 H 0.1562 0.9638 -0.0208 0.035 Uiso 1 1 calc R U . . .
C608 C 0.1038(16) 0.9927(9) 0.0274(9) 0.037(7) Uani 1 1 d . U . . .
H608 H 0.0923 1.0145 0.0106 0.044 Uiso 1 1 calc R U . . .
C609 C 0.0838(19) 0.9909(10) 0.0678(10) 0.047(8) Uani 1 1 d . U . . .
H609 H 0.0588 1.0111 0.0803 0.056 Uiso 1 1 calc R U . . .
C610 C 0.1006(15) 0.9583(10) 0.0915(11) 0.043(8) Uani 1 1 d . U . . .
H610 H 0.0865 0.9571 0.1206 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2064(17) 0.7902(9) 0.2406(10) 0.035(8) Uani 1 1 d . . . . .
C62 C 0.2248(15) 0.8118(9) 0.1658(11) 0.033(7) Uani 1 1 d . . . . .
C63 C 0.3311(13) 0.8014(8) 0.2260(8) 0.020(6) Uani 1 1 d . U . . .
C64 C 0.2704(16) 0.7294(10) 0.2546(12) 0.040(9) Uani 1 1 d . . . . .
C65 C 0.1569(15) 0.7416(9) 0.1845(9) 0.028(6) Uani 1 1 d . U . . .
C66 C 0.287(2) 0.7624(12) 0.1318(13) 0.057(10) Uiso 1 1 d . . . . .
C67 C 0.365(2) 0.7384(14) 0.1938(15) 0.070(13) Uiso 1 1 d . . . . .
C68 C 0.2635(15) 0.7024(9) 0.1762(9) 0.029(6) Uiso 1 1 d . . . . .
C701 C -0.3010(18) 0.7527(8) 0.3692(13) 0.044(9) Uani 1 1 d . . . . .
H701 H -0.2697 0.7354 0.3567 0.053 Uiso 1 1 calc R U . . .
C702 C -0.349(2) 0.7403(15) 0.3971(15) 0.076(15) Uani 1 1 d . . . . .
H702 H -0.3522 0.7143 0.4048 0.091 Uiso 1 1 calc R U . . .
C703 C -0.3952(14) 0.7696(10) 0.4148(12) 0.044(9) Uani 1 1 d . U . . .
H703 H -0.4304 0.7622 0.4337 0.053 Uiso 1 1 calc R U . . .
C704 C -0.3884(16) 0.8051(9) 0.4050(10) 0.034(6) Uani 1 1 d . U . . .
H704 H -0.4157 0.8236 0.4188 0.04 Uiso 1 1 calc R U . . .
C705 C -0.3406(16) 0.8165(9) 0.3738(10) 0.029(5) Uani 1 1 d . U . . .
C706 C -0.3305(14) 0.8559(8) 0.3653(9) 0.024(6) Uani 1 1 d . U . . .
C707 C -0.3872(17) 0.8807(10) 0.3659(10) 0.035(7) Uani 1 1 d . U . . .
H707 H -0.4322 0.8712 0.3704 0.042 Uiso 1 1 calc R U . . .
C708 C -0.3770(18) 0.9181(13) 0.3599(12) 0.057(11) Uani 1 1 d . . . . .
H708 H -0.4159 0.9345 0.3595 0.068 Uiso 1 1 calc R U . . .
C709 C -0.3125(19) 0.9341(11) 0.3542(13) 0.051(10) Uani 1 1 d . . . . .
H709 H -0.305 0.9606 0.3515 0.062 Uiso 1 1 calc R U . . .
C710 C -0.2597(16) 0.9072(12) 0.3530(12) 0.048(10) Uani 1 1 d . . . . .
H710 H -0.2148 0.9165 0.3478 0.058 Uiso 1 1 calc R U . . .
C72 C 0.414(2) 0.9844(14) 0.3797(14) 0.064(12) Uani 1 1 d . . . . .
H72B H 0.4556 0.9999 0.3851 0.077 Uiso 1 1 calc R U . . .
H72A H 0.3855 0.9972 0.3568 0.077 Uiso 1 1 calc R U . . .
C73 C 0.409(2) 0.8847(14) 0.1682(14) 0.068(10) Uani 1 1 d D U . . .
H73A H 0.3757 0.9016 0.1821 0.081 Uiso 1 1 calc R U . . .
H73B H 0.3848 0.8604 0.1632 0.081 Uiso 1 1 calc R U . . .
C74 C 0.036(2) 1.0389(11) 0.1750(10) 0.057(11) Uani 1 1 d . . . . .
H74A H 0.0547 1.0165 0.1599 0.069 Uiso 1 1 calc R U . . .
H74B H 0.0733 1.0493 0.1942 0.069 Uiso 1 1 calc R U . . .
C75 C 0.172(3) 0.8734(19) 0.538(2) 0.11(2) Uiso 1 1 d . . . . .
H75A H 0.1734 0.8792 0.5066 0.133 Uiso 1 1 calc R U . . .
H75B H 0.2199 0.8729 0.5495 0.133 Uiso 1 1 calc R U . . .
C76 C 0.111(4) 0.808(2) 0.069(2) 0.12(2) Uiso 1 1 d . . . . .
H76A H 0.1212 0.7986 0.0987 0.145 Uiso 1 1 calc R U . . .
H76B H 0.0625 0.8013 0.0619 0.145 Uiso 1 1 calc R U . . .
C77 C -0.156(3) 0.7962(15) 0.4484(16) 0.081(14) Uani 1 1 d . U . . .
H77A H -0.1271 0.7798 0.4305 0.097 Uiso 1 1 calc R U . . .
H77B H -0.1248 0.8138 0.4641 0.097 Uiso 1 1 calc R U . . .
C78 C 0.288(3) 0.6795(16) 0.4479(14) 0.10(2) Uani 1 1 d . . . . .
C79 C -0.1516(19) 0.7065(13) 0.2268(12) 0.055(11) Uani 1 1 d . . . . .
H79A H -0.1234 0.6926 0.2487 0.066 Uiso 1 1 calc R U . . .
H79B H -0.1931 0.6911 0.2201 0.066 Uiso 1 1 calc R U . . .
C801 C 0.4281(16) 0.7081(9) 0.3460(11) 0.040(7) Uani 1 1 d . U . . .
H801 H 0.4095 0.7329 0.3427 0.047 Uiso 1 1 calc R U . . .
C802 C 0.4954(18) 0.7045(11) 0.3446(11) 0.045(8) Uani 1 1 d . U . . .
H802 H 0.5236 0.7261 0.3403 0.054 Uiso 1 1 calc R U . . .
C803 C 0.5242(19) 0.6693(12) 0.3495(13) 0.057(11) Uani 1 1 d . U . . .
H803 H 0.5728 0.6662 0.3503 0.069 Uiso 1 1 calc R U . . .
C804 C 0.4812(13) 0.6386(8) 0.3532(9) 0.027(6) Uani 1 1 d . U . . .
H804 H 0.5 0.6137 0.3546 0.032 Uiso 1 1 calc R U . . .
C805 C 0.4071(13) 0.6438(8) 0.3548(8) 0.021(5) Uani 1 1 d . U . . .
C806 C 0.3682(14) 0.6117(8) 0.3651(9) 0.026(6) Uani 1 1 d . U . . .
C807 C 0.3802(18) 0.5789(10) 0.3889(10) 0.038(7) Uani 1 1 d . U . . .
H807 H 0.426 0.5771 0.4004 0.045 Uiso 1 1 calc R U . . .
C808 C 0.344(2) 0.5520(11) 0.3982(14) 0.059(12) Uani 1 1 d . . . . .
H808 H 0.3612 0.5322 0.4163 0.07 Uiso 1 1 calc R U . . .
C809 C 0.279(2) 0.5513(11) 0.3819(15) 0.065(12) Uani 1 1 d . U . . .
H809 H 0.2505 0.5304 0.3878 0.078 Uiso 1 1 calc R U . . .
C810 C 0.2550(15) 0.5802(10) 0.3573(11) 0.036(7) Uani 1 1 d . U . . .
H810 H 0.209 0.58 0.346 0.043 Uiso 1 1 calc R U . . .
C82A C 0.434(2) 0.9473(13) 0.3639(16) 0.066(12) Uani 1 1 d . . . . .
H82A H 0.46 0.9503 0.3374 0.099 Uiso 1 1 calc R U . . .
H82B H 0.4631 0.9346 0.386 0.099 Uiso 1 1 calc R U . . .
H82C H 0.393 0.9319 0.3577 0.099 Uiso 1 1 calc R U . . .
C83 C 0.417(5) 0.900(3) 0.1268(19) 0.19(4) Uiso 1 1 d D . . . .
C84 C 0.015(3) 1.0672(15) 0.1440(16) 0.087(15) Uiso 1 1 d . . . . .
H84A H 0.0537 1.0747 0.1267 0.13 Uiso 1 1 calc R U . . .
H84B H -0.0218 1.0566 0.1248 0.13 Uiso 1 1 calc R U . . .
H84C H -0.0033 1.0893 0.1591 0.13 Uiso 1 1 calc R U . . .
C85 C 0.132(5) 0.906(3) 0.561(3) 0.08(3) Uiso 0.5 1 d . . P . .
H85A H 0.1551 0.9306 0.5561 0.115 Uiso 0.5 1 calc R U P . .
H85B H 0.0846 0.9076 0.5493 0.115 Uiso 0.5 1 calc R U P . .
H85C H 0.1312 0.9013 0.5922 0.115 Uiso 0.5 1 calc R U P . .
C86 C 0.151(3) 0.787(2) 0.042(2) 0.12(2) Uiso 1 1 d . . . . .
H86A H 0.1414 0.76 0.0452 0.187 Uiso 1 1 calc R U . . .
H86B H 0.1408 0.7946 0.0117 0.187 Uiso 1 1 calc R U . . .
H86C H 0.1999 0.7919 0.0487 0.187 Uiso 1 1 calc R U . . .
C87 C -0.183(4) 0.7740(15) 0.4778(16) 0.11(2) Uani 1 1 d . . . . .
H87A H -0.1463 0.7612 0.4943 0.168 Uiso 1 1 calc R U . . .
H87C H -0.2106 0.7893 0.4974 0.168 Uiso 1 1 calc R U . . .
H87B H -0.2128 0.755 0.4635 0.168 Uiso 1 1 calc R U . . .
C88A C 0.329(2) 0.6520(14) 0.4785(15) 0.040(11) Uiso 0.7 1 d . . P . .
H88C H 0.3403 0.665 0.5059 0.06 Uiso 0.7 1 calc R U P . .
H88B H 0.3012 0.6295 0.4842 0.06 Uiso 0.7 1 calc R U P . .
H88A H 0.3716 0.6444 0.4648 0.06 Uiso 0.7 1 calc R U P . .
C88B C 0.224(4) 0.709(3) 0.466(3) 0.024(19) Uiso 0.3 1 d . . P . .
H88E H 0.2387 0.7195 0.4941 0.036 Uiso 0.3 1 calc R U P . .
H88F H 0.2158 0.7292 0.4453 0.036 Uiso 0.3 1 calc R U P . .
H88D H 0.1818 0.6941 0.4694 0.036 Uiso 0.3 1 calc R U P . .
C89 C -0.175(2) 0.7448(12) 0.2470(13) 0.058(10) Uiso 1 1 d . . . . .
H89A H -0.2008 0.7397 0.273 0.087 Uiso 1 1 calc R U . . .
H89B H -0.1341 0.7601 0.2547 0.087 Uiso 1 1 calc R U . . .
H89C H -0.2039 0.7586 0.2259 0.087 Uiso 1 1 calc R U . . .
C901 C -0.0608(15) 0.6174(10) 0.2120(11) 0.037(8) Uani 1 1 d . . . . .
H901 H -0.0462 0.6182 0.2416 0.045 Uiso 1 1 calc R U . . .
C902 C -0.111(2) 0.5928(12) 0.1981(13) 0.056(8) Uani 1 1 d . U . . .
H902 H -0.1307 0.5762 0.2186 0.067 Uiso 1 1 calc R U . . .
C903 C -0.133(2) 0.5911(10) 0.1578(13) 0.060(10) Uani 1 1 d . U . . .
H903 H -0.1692 0.574 0.1496 0.072 Uiso 1 1 calc R U . . .
C904 C -0.105(2) 0.6139(13) 0.1275(13) 0.070(12) Uani 1 1 d . U . . .
H904 H -0.1192 0.6116 0.098 0.084 Uiso 1 1 calc R U . . .
C905 C -0.0538(15) 0.6410(8) 0.1396(9) 0.030(6) Uani 1 1 d . U . . .
C906 C -0.0266(17) 0.6682(10) 0.1085(11) 0.044(9) Uani 1 1 d . . . . .
C907 C -0.016(2) 0.6577(13) 0.0661(13) 0.064(10) Uani 1 1 d . U . . .
H907 H -0.0279 0.6327 0.0571 0.077 Uiso 1 1 calc R U . . .
C908 C 0.011(4) 0.6814(18) 0.0374(16) 0.15(3) Uani 1 1 d . U . . .
H908 H 0.0265 0.6724 0.0104 0.175 Uiso 1 1 calc R U . . .
C909 C 0.015(2) 0.7204(13) 0.0485(13) 0.067(12) Uani 1 1 d . U . . .
H909 H 0.0259 0.7393 0.0279 0.081 Uiso 1 1 calc R U . . .
C910 C 0.0012(18) 0.7297(10) 0.0927(12) 0.045(9) Uani 1 1 d . . . . .
H910 H 0.0047 0.7555 0.1011 0.054 Uiso 1 1 calc R U . . .
N11 N 0.1666(11) 0.8939(6) 0.2749(7) 0.019(5) Uani 1 1 d . . . . .
N12 N 0.2580(12) 0.9672(7) 0.3582(8) 0.021(5) Uani 1 1 d . U . . .
N13 N 0.3639(12) 0.9022(6) 0.2703(8) 0.023(5) Uani 1 1 d . U . . .
N14 N 0.0910(13) 0.9958(8) 0.2600(8) 0.031(5) Uani 1 1 d . U . . .
N15 N 0.2104(13) 0.9217(7) 0.1621(7) 0.029(6) Uani 1 1 d . . . . .
N16 N 0.2187(18) 1.0352(8) 0.1718(9) 0.052(8) Uani 1 1 d . . . . .
N17 N 0.2955(18) 1.0540(9) 0.2918(10) 0.056(8) Uani 1 1 d . U . . .
N18 N 0.3983(15) 0.9925(9) 0.2030(12) 0.059(9) Uani 1 1 d . U . . .
N21 N 0.0837(11) 0.8856(7) 0.3489(7) 0.024(5) Uani 1 1 d . . . . .
N22 N 0.0581(13) 0.8579(8) 0.4644(8) 0.034(6) Uani 1 1 d . U . . .
N23 N -0.1092(12) 0.8743(6) 0.3763(8) 0.024(5) Uani 1 1 d . . . . .
N24 N 0.1609(13) 0.9608(7) 0.4322(7) 0.027(5) Uani 1 1 d . . . . .
N25 N -0.0179(12) 0.9789(7) 0.3234(8) 0.028(6) Uani 1 1 d . . . . .
N26 N -0.0234(16) 0.9418(9) 0.5236(10) 0.049(7) Uiso 1 1 d . . . . .
N27 N -0.1630(15) 0.9650(8) 0.4241(9) 0.043(7) Uiso 1 1 d . . . . .
N28 N 0.0052(13) 1.0292(8) 0.4412(8) 0.033(6) Uiso 1 1 d . . . . .
N31 N 0.2158(12) 0.8444(7) 0.3468(8) 0.024(5) Uani 1 1 d . . . . .
N32 N 0.2918(14) 0.7443(8) 0.3766(9) 0.038(7) Uani 1 1 d . . . . .
N33 N 0.1837(14) 0.8055(8) 0.4637(8) 0.037(6) Uani 1 1 d . . . . .
N34 N 0.4161(14) 0.8402(8) 0.3319(8) 0.034(6) Uani 1 1 d . . . . .
N35 N 0.2878(12) 0.9149(7) 0.4351(8) 0.027(5) Uani 1 1 d . U . . .
N36 N 0.4442(15) 0.7573(9) 0.4514(9) 0.045(7) Uiso 1 1 d . . . . .
N37 N 0.337(2) 0.8313(13) 0.5307(15) 0.091(13) Uiso 1 1 d . . . . .
N38 N 0.4807(14) 0.8703(8) 0.4464(9) 0.038(6) Uiso 1 1 d . . . . .
N41 N 0.0877(12) 0.7998(8) 0.3383(8) 0.030(6) Uani 1 1 d . . . . .
N42 N 0.0024(17) 0.7289(9) 0.2547(10) 0.043(7) Uani 1 1 d . . . . .
N43 N 0.1676(13) 0.6959(8) 0.3495(9) 0.034(6) Uani 1 1 d . . . . .
N44 N 0.0376(12) 0.7705(8) 0.4533(9) 0.033(6) Uani 1 1 d . . . . .
N45 N -0.1035(13) 0.7923(9) 0.3473(9) 0.038(7) Uani 1 1 d . . . . .
N46 N -0.0339(16) 0.6392(10) 0.3164(10) 0.051(8) Uiso 1 1 d . . . . .
N47 N 0.0412(17) 0.6564(10) 0.4360(10) 0.055(8) Uiso 1 1 d . . . . .
N48 N -0.1544(18) 0.7009(11) 0.3981(11) 0.064(9) Uiso 1 1 d . . . . .
N51 N 0.0400(11) 0.8471(6) 0.2653(8) 0.023(5) Uani 1 1 d . . . . .
N52 N -0.1586(13) 0.8539(8) 0.2875(8) 0.032(6) Uani 1 1 d . . . . .
N53 N -0.0319(12) 0.9497(7) 0.2353(8) 0.028(5) Uani 1 1 d . U . . .
N54 N 0.0693(14) 0.8825(7) 0.1488(8) 0.034(6) Uani 1 1 d . . . . .
N55 N -0.0312(13) 0.7782(7) 0.1796(9) 0.035(6) Uani 1 1 d . . . . .
N56 N -0.100(2) 0.862(2) 0.0869(11) 0.13(2) Uani 1 1 d . U . . .
N57 N -0.1959(15) 0.9352(10) 0.1699(14) 0.070(11) Uani 1 1 d . . . . .
N58 N -0.2300(15) 0.8214(8) 0.1744(10) 0.044(7) Uani 1 1 d . . . . .
N61 N 0.1757(12) 0.8089(7) 0.2653(8) 0.028(5) Uani 1 1 d . U . . .
N62 N 0.2015(14) 0.8382(7) 0.1499(7) 0.029(6) Uani 1 1 d . . . . .
N63 N 0.3658(14) 0.8215(8) 0.2418(9) 0.034(6) Uani 1 1 d . U . . .
N64 N 0.2758(12) 0.7130(7) 0.2875(8) 0.026(5) Uani 1 1 d . . . . .
N65 N 0.1003(12) 0.7322(6) 0.1818(8) 0.026(5) Uani 1 1 d . . . . .
N66 N 0.298(2) 0.7640(14) 0.0917(15) 0.096(14) Uiso 1 1 d . . . . .
N67 N 0.4313(17) 0.7365(10) 0.1946(11) 0.058(9) Uiso 1 1 d . . . . .
N68 N 0.2671(16) 0.6682(9) 0.1703(10) 0.051(8) Uiso 1 1 d . . . . .
N82 N 0.3051(11) 1.0498(6) 0.4311(7) 0.020(5) Uani 1 1 d . U . . .
N83 N 0.5530(14) 0.9056(7) 0.2629(8) 0.035(6) Uani 1 1 d . U . . .
N84 N -0.0358(15) 1.0843(9) 0.2651(9) 0.042(7) Uani 1 1 d . U . . .
N85 N 0.0691(17) 0.7372(11) 0.5388(9) 0.061(8) Uani 1 1 d . U . . .
N86 N 0.2435(15) 0.8778(7) 0.0406(9) 0.042(7) Uani 1 1 d . . . . .
N87 N -0.2988(13) 0.7897(8) 0.3597(8) 0.036(6) Uani 1 1 d . . . . .
N88 N 0.2998(15) 0.6108(7) 0.3489(8) 0.035(6) Uani 1 1 d . U . . .
N89 N -0.0324(13) 0.6408(7) 0.1827(7) 0.028(6) Uani 1 1 d . . . . .
N92 N 0.2882(12) 0.9859(7) 0.4914(7) 0.027(5) Uani 1 1 d . U . . .
N93 N 0.5253(12) 0.8259(8) 0.2628(8) 0.031(6) Uani 1 1 d . . . . .
N94 N -0.1240(14) 1.0156(9) 0.2637(9) 0.036(7) Uani 1 1 d . U . . .
N95 N 0.0040(14) 0.8120(9) 0.5347(8) 0.039(7) Uani 1 1 d . U . . .
N96 N 0.1340(14) 0.9297(8) 0.0764(8) 0.034(6) Uani 1 1 d . U . . .
N97 N -0.2659(14) 0.8701(8) 0.3584(8) 0.031(6) Uani 1 1 d . . . . .
N98 N 0.3828(13) 0.6791(7) 0.3518(8) 0.031(5) Uani 1 1 d . U . . .
N99 N -0.0152(12) 0.7056(7) 0.1213(8) 0.030(6) Uani 1 1 d . . . . .
O72 O 0.3753(10) 0.9830(7) 0.4185(7) 0.036(5) Uani 1 1 d . . . . .
O73 O 0.4559(14) 0.8770(9) 0.1997(8) 0.064(8) Uani 1 1 d . U . . .
O74 O -0.0207(11) 1.0281(6) 0.1997(6) 0.033(5) Uani 1 1 d . . . . .
O75 O 0.1447(14) 0.8393(9) 0.5427(10) 0.070(9) Uani 1 1 d . . . . .
O76 O 0.1167(13) 0.8482(6) 0.0693(7) 0.044(6) Uani 1 1 d . . . . .
O77 O -0.1978(9) 0.8191(6) 0.4185(7) 0.029(5) Uani 1 1 d . . . . .
O78 O 0.2711(15) 0.6650(8) 0.4119(8) 0.055(7) Uani 1 1 d . . . . .
O79 O -0.1146(11) 0.7098(6) 0.1901(7) 0.036(5) Uani 1 1 d . . . . .
O82 O 0.2499(11) 1.0298(6) 0.4217(6) 0.034(5) Uani 1 1 d . . . . .
O83 O 0.5071(10) 0.8974(7) 0.2895(7) 0.042(6) Uani 1 1 d . . . . .
O84 O -0.0084(12) 1.0548(7) 0.2901(8) 0.045(6) Uani 1 1 d . . . . .
O85 O 0.1134(12) 0.7645(6) 0.5372(7) 0.041(6) Uani 1 1 d . . . . .
O86 O 0.2522(12) 0.8861(6) 0.0820(7) 0.038(5) Uani 1 1 d . . . . .
O87 O -0.2513(10) 0.7973(6) 0.3286(7) 0.031(5) Uani 1 1 d . . . . .
O88 O 0.2709(10) 0.6366(6) 0.3240(7) 0.030(5) Uani 1 1 d . U . . .
O89 O 0.0144(10) 0.6647(5) 0.1949(7) 0.028(5) Uani 1 1 d . . . . .
C1S C 0.713(3) 0.6625(16) 0.2918(17) 0.083(15) Uiso 1 1 d . . . . .
N1S N 0.663(2) 0.6801(14) 0.2766(14) 0.091(13) Uiso 1 1 d . . . . .
C2S C 0.775(2) 0.6495(12) 0.3141(13) 0.057(10) Uiso 1 1 d . . . . .
H2S1 H 0.8109 0.6692 0.3123 0.086 Uiso 1 1 calc R U . . .
H2S2 H 0.7916 0.6263 0.3004 0.086 Uiso 1 1 calc R U . . .
H2S3 H 0.766 0.6444 0.3445 0.086 Uiso 1 1 calc R U . . .
C3S C -0.445(3) 1.0283(16) 0.3176(18) 0.087(16) Uiso 1 1 d . . . . .
N3S N -0.397(2) 1.0172(14) 0.3338(15) 0.091(13) Uiso 1 1 d . . . . .
C4S C -0.514(4) 1.046(3) 0.299(3) 0.15(3) Uiso 1 1 d . . . . .
C5S C 0.1195(19) 0.6151(10) 0.2402(12) 0.048(9) Uiso 1 1 d D . . . .
N5S N 0.1450(17) 0.6510(10) 0.2521(11) 0.058(9) Uiso 1 1 d . . . . .
C6S C 0.103(3) 0.5807(12) 0.2285(18) 0.097(17) Uiso 1 1 d D . . . .
H6S1 H 0.1358 0.5718 0.2071 0.145 Uiso 1 1 calc R U . . .
H6S2 H 0.0566 0.5805 0.2158 0.145 Uiso 1 1 calc R U . . .
H6S3 H 0.1056 0.564 0.2538 0.145 Uiso 1 1 calc R U . . .
C7S C 0.1398(15) 1.0771(8) 0.3603(9) 0.032(7) Uiso 1 1 d D . . . .
N7S N 0.125(2) 1.0398(12) 0.3587(13) 0.075(11) Uiso 1 1 d . . . . .
C8S C 0.156(2) 1.1131(8) 0.3700(13) 0.058(10) Uiso 1 1 d D . . . .
C9S C 0.063(4) 0.709(3) 0.649(3) 0.15(3) Uiso 1 1 d . . . . .
N9S N 0.035(4) 0.680(3) 0.658(3) 0.19(3) Uiso 1 1 d . . . . .
C10S C 0.092(4) 0.751(2) 0.646(2) 0.13(2) Uiso 1 1 d . . . . .
C11S C -0.115(6) 0.959(3) 0.035(3) 0.08(3) Uiso 0.5 1 d . . P . .
N11S N -0.074(5) 0.965(3) 0.049(3) 0.09(3) Uiso 0.5 1 d . . P . .
C12S C -0.170(6) 0.950(3) 0.021(3) 0.09(3) Uiso 0.5 1 d . . P . .
H12A H -0.1639 0.9314 -0.0027 0.139 Uiso 0.5 1 calc R U P . .
H12B H -0.1938 0.9722 0.0092 0.139 Uiso 0.5 1 calc R U P . .
H12C H -0.1971 0.9383 0.0434 0.139 Uiso 0.5 1 calc R U P . .
C13S C 0.531(3) 1.030(3) 0.144(3) 0.08(3) Uiso 0.5 1 d D . P . .
H13A H 0.5297 1.0277 0.1761 0.1 Uiso 0.5 1 calc R U P . .
H13B H 0.5123 1.0551 0.1365 0.1 Uiso 0.5 1 calc R U P . .
O13S O 0.485(3) 1.003(2) 0.127(2) 0.09(2) Uiso 0.5 1 d D . P . .
C14S C 0.610(4) 1.030(3) 0.132(3) 0.07(3) Uiso 0.5 1 d D . P . .
H14A H 0.6339 1.0506 0.1468 0.112 Uiso 0.5 1 calc R U P . .
H14B H 0.631 1.0056 0.1403 0.112 Uiso 0.5 1 calc R U P . .
H14C H 0.6134 1.0332 0.1004 0.112 Uiso 0.5 1 calc R U P . .
C15S C 0.464(3) 0.9452(17) 0.517(2) 0.12(3) Uiso 0.75 1 d D . P . .
H15A H 0.4302 0.9253 0.5083 0.149 Uiso 0.75 1 calc R U P . .
H15B H 0.4528 0.9547 0.546 0.149 Uiso 0.75 1 calc R U P . .
O15S O 0.463(3) 0.9756(13) 0.4858(15) 0.098(15) Uiso 0.75 1 d D . P . .
C16S C 0.538(3) 0.930(2) 0.516(2) 0.09(2) Uiso 0.75 1 d D . P . .
H16A H 0.5432 0.9086 0.5369 0.137 Uiso 0.75 1 calc R U P . .
H16B H 0.5483 0.9207 0.4872 0.137 Uiso 0.75 1 calc R U P . .
H16C H 0.5708 0.9498 0.5247 0.137 Uiso 0.75 1 calc R U P . .
C17S C 0.158(5) 0.595(3) 0.586(3) 0.07(2) Uiso 0.5 1 d . . P . .
O17S O 0.215(5) 0.609(3) 0.581(3) 0.14(3) Uiso 0.5 1 d . . P . .
C18S C 0.103(6) 0.578(3) 0.552(4) 0.10(3) Uiso 0.5 1 d . . P . .
C19S C -0.133(2) 1.0071(13) 0.1497(14) 0.065(11) Uiso 1 1 d D . . . .
H19A H -0.1175 1.0114 0.1801 0.078 Uiso 1 1 calc R U . . .
H19B H -0.1634 0.9847 0.1507 0.078 Uiso 1 1 calc R U . . .
O19S O -0.077(4) 0.993(3) 0.132(4) 0.19(5) Uiso 0.5 1 d D . P . .
C20S C -0.180(5) 1.037(2) 0.143(3) 0.10(3) Uiso 0.5 1 d D . P . .
H20A H -0.2147 1.0361 0.1649 0.147 Uiso 0.5 1 calc R U P . .
H20B H -0.1555 1.061 0.1439 0.147 Uiso 0.5 1 calc R U P . .
H20C H -0.2023 1.0338 0.114 0.147 Uiso 0.5 1 calc R U P . .
C21S C 0.487(4) 0.628(2) 0.482(2) 0.09(2) Uiso 0.75 1 d . . P . .
H21D H 0.5108 0.6098 0.4629 0.108 Uiso 0.75 1 calc R U P . .
H21E H 0.4366 0.6246 0.4776 0.108 Uiso 0.75 1 calc R U P . .
O21S O 0.509(2) 0.6214(12) 0.5295(13) 0.079(12) Uiso 0.75 1 d . . P . .
O31S O 0.163(2) 0.6169(13) 0.4217(14) 0.040(10) Uiso 0.5 1 d . . P A 1
O32S O 0.083(7) 0.564(4) 0.445(4) 0.21(6) Uiso 0.5 1 d . . P B 2
O33S O 0.079(9) 0.515(5) 0.479(6) 0.12(6) Uiso 0.25 1 d . . P B 3
C22S C 0.507(4) 0.665(2) 0.474(2) 0.09(2) Uiso 0.75 1 d . . P . .
H22E H 0.4951 0.672 0.4438 0.138 Uiso 0.75 1 calc R U P . .
H22F H 0.4833 0.6826 0.4934 0.138 Uiso 0.75 1 calc R U P . .
H22I H 0.557 0.6679 0.4788 0.138 Uiso 0.75 1 calc R U P . .
C23S C 0.186(4) 0.821(2) 0.625(2) 0.050(18) Uiso 0.5 1 d D . P . .
O23S O 0.157(4) 0.835(3) 0.664(4) 0.16(4) Uiso 0.5 1 d D . P . .
C24S C 0.185(8) 0.865(2) 0.611(5) 0.15(5) Uiso 0.5 1 d D . P . .
C25S C -0.235(5) 0.891(3) 0.462(3) 0.07(2) Uiso 0.5 1 d . . P . .
O25S O -0.279(3) 0.8636(17) 0.4707(18) 0.069(16) Uiso 0.5 1 d D . P . .
C26S C -0.255(8) 0.914(3) 0.498(5) 0.14(5) Uiso 0.5 1 d D . P . .
C27S C 0.281(5) 0.758(3) 0.601(3) 0.08(3) Uiso 0.5 1 d . . P . .
O27S O 0.310(2) 0.7889(12) 0.6113(12) 0.031(9) Uiso 0.5 1 d . . P . .
C28S C 0.307(6) 0.729(3) 0.563(3) 0.09(3) Uiso 0.5 1 d . . P . .
C29S C 0.201(4) 0.563(2) 0.484(3) 0.06(2) Uiso 0.5 1 d . . P A .
O29S O 0.145(7) 0.535(4) 0.467(4) 0.20(5) Uiso 0.5 1 d . . P . .
C30S C 0.174(6) 0.598(4) 0.457(4) 0.11(4) Uiso 0.5 1 d . . P . .
O34S O 0.082(5) 0.599(3) 0.083(3) 0.14(3) Uiso 0.5 1 d . . P . .
O35S O 0.498(3) 1.0349(18) 0.5534(19) 0.075(17) Uiso 0.5 1 d . . P . .
O36S O 0.284(5) 0.845(5) 0.688(5) 0.24(7) Uiso 0.5 1 d D . P . .
O37S O 0.326(6) 0.754(3) 0.589(4) 0.07(3) Uiso 0.25 1 d . . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11 2.07(2) . ?
Co1 N31 2.08(2) . ?
Co1 N61 2.08(3) . ?
Co1 N21 2.09(2) . ?
Co1 N41 2.10(3) . ?
Co1 N51 2.11(2) . ?
Co2 O82 2.05(2) . ?
Co2 N12 2.06(2) . ?
Co2 N35 2.09(3) . ?
Co2 O72 2.11(2) . ?
Co2 N92 2.15(2) . ?
Co2 N24 2.16(3) . ?
Co3 O83 2.01(2) . ?
Co3 N13 2.05(2) . ?
Co3 N63 2.07(3) . ?
Co3 N93 2.11(3) . ?
Co3 N34 2.15(3) . ?
Co3 O73 2.23(2) . ?
Co4 O84 2.02(2) . ?
Co4 N25 2.08(2) . ?
Co4 N53 2.08(3) . ?
Co4 N14 2.11(3) . ?
Co4 O74 2.12(2) . ?
Co4 N94 2.14(3) . ?
Co5 O85 2.03(2) . ?
Co5 N44 2.08(3) . ?
Co5 N95 2.09(3) . ?
Co5 N33 2.11(3) . ?
Co5 N22 2.11(3) . ?
Co5 O75 2.11(3) . ?
Co6 N62 2.03(2) . ?
Co6 O86 2.07(2) . ?
Co6 N54 2.10(3) . ?
Co6 N15 2.10(3) . ?
Co6 N96 2.12(2) . ?
Co6 O76 2.13(2) . ?
Co7 O87 2.06(2) . ?
Co7 N23 2.06(2) . ?
Co7 N45 2.09(3) . ?
Co7 N97 2.12(3) . ?
Co7 N52 2.13(2) . ?
Co7 O77 2.19(2) . ?
Co8 N43 2.05(3) . ?
Co8 O88 2.06(2) . ?
Co8 N64 2.10(3) . ?
Co8 N32 2.10(3) . ?
Co8 O78 2.11(2) . ?
Co8 N98 2.17(2) . ?
Co9 O89 2.04(2) . ?
Co9 N55 2.08(3) . ?
Co9 N42 2.09(3) . ?
Co9 N99 2.13(2) . ?
Co9 O79 2.13(2) . ?
Co9 N65 2.13(2) . ?
W1 C12 2.10(3) . ?
W1 C15 2.13(3) . ?
W1 C17 2.13(3) . ?
W1 C11 2.15(3) . ?
W1 C16 2.17(3) . ?
W1 C14 2.19(3) . ?
W1 C13 2.20(3) . ?
W1 C18 2.29(3) . ?
W2 C23 2.10(3) . ?
W2 C24 2.13(3) . ?
W2 C26 2.13(3) . ?
W2 C22 2.14(3) . ?
W2 C21 2.17(3) . ?
W2 C25 2.19(3) . ?
W2 C27 2.19(3) . ?
W2 C28 2.22(3) . ?
W3 C33 2.14(3) . ?
W3 C32 2.15(3) . ?
W3 C34 2.15(3) . ?
W3 C36 2.18(3) . ?
W3 C31 2.18(3) . ?
W3 C38 2.19(3) . ?
W3 C35 2.19(4) . ?
W3 C37 2.21(5) . ?
W4 C48 2.04(4) . ?
W4 C46 2.11(4) . ?
W4 C47 2.15(4) . ?
W4 C45 2.15(3) . ?
W4 C41 2.15(3) . ?
W4 C43 2.19(3) . ?
W4 C42 2.21(3) . ?
W4 C44 2.22(3) . ?
W5 C51 2.12(3) . ?
W5 C57 2.13(4) . ?
W5 C58 2.15(3) . ?
W5 C54 2.16(3) . ?
W5 C55 2.16(3) . ?
W5 C53 2.17(3) . ?
W5 C56 2.17(3) . ?
W5 C52 2.18(3) . ?
W6 C66 2.03(4) . ?
W6 C68 2.09(3) . ?
W6 C61 2.11(3) . ?
W6 C64 2.12(4) . ?
W6 C67 2.13(5) . ?
W6 C65 2.16(3) . ?
W6 C62 2.18(3) . ?
W6 C63 2.19(3) . ?
C11 N11 1.17(4) . ?
C12 N12 1.28(3) . ?
C13 N13 1.14(4) . ?
C14 N14 1.08(4) . ?
C15 N15 1.18(4) . ?
C16 N16 1.15(4) . ?
C17 N17 1.15(4) . ?
C18 N18 1.02(4) . ?
C201 C202 1.34(5) . ?
C201 N82 1.36(4) . ?
C201 H201 0.95 . ?
C202 C203 1.44(7) . ?
C202 H202 0.95 . ?
C203 C204 1.50(6) . ?
C203 H203 0.95 . ?
C204 C205 1.39(5) . ?
C204 H204 0.95 . ?
C205 N82 1.27(4) . ?
C205 C206 1.56(4) . ?
C206 N92 1.39(4) . ?
C206 C207 1.41(4) . ?
C207 C208 1.44(5) . ?
C207 H207 0.95 . ?
C208 C209 1.29(6) . ?
C208 H208 0.95 . ?
C209 C210 1.41(5) . ?
C209 H209 0.95 . ?
C210 N92 1.33(4) . ?
C210 H210 0.95 . ?
C21 N21 1.13(3) . ?
C22 N22 1.16(4) . ?
C23 N23 1.20(3) . ?
C24 N24 1.15(3) . ?
C25 N25 1.14(3) . ?
C26 N26 1.14(4) . ?
C27 N27 1.13(4) . ?
C28 N28 1.12(3) . ?
C301 C302 1.36(6) . ?
C301 N83 1.45(4) . ?
C301 H301 0.95 . ?
C302 C303 1.33(7) . ?
C302 H302 0.95 . ?
C303 C304 1.36(6) . ?
C303 H303 0.95 . ?
C304 C305 1.38(5) . ?
C304 H304 0.95 . ?
C305 N83 1.38(4) . ?
C305 C306 1.42(4) . ?
C306 N93 1.39(4) . ?
C306 C307 1.43(4) . ?
C307 C308 1.42(5) . ?
C307 H307 0.95 . ?
C308 C309 1.34(5) . ?
C308 H308 0.95 . ?
C309 C310 1.38(5) . ?
C309 H309 0.95 . ?
C310 N93 1.34(4) . ?
C310 H310 0.95 . ?
C31 N31 1.12(3) . ?
C32 N32 1.14(4) . ?
C33 N33 1.15(4) . ?
C34 N34 1.18(4) . ?
C35 N35 1.12(4) . ?
C36 N36 1.15(4) . ?
C37 N37 1.14(6) . ?
C38 N38 1.14(4) . ?
C401 N84 1.39(5) . ?
C401 C402 1.48(6) . ?
C401 H401 0.95 . ?
C402 C403 1.39(6) . ?
C402 H402 0.95 . ?
C403 C404 1.44(7) . ?
C403 H403 0.95 . ?
C404 C405 1.46(7) . ?
C404 H404 0.95 . ?
C405 N84 1.26(6) . ?
C405 C406 1.53(7) . ?
C406 C407 1.23(6) . ?
C406 N94 1.39(5) . ?
C407 C408 1.450(14) . ?
C407 H407 0.95 . ?
C408 C409 1.39(5) . ?
C408 H408 0.95 . ?
C409 C410 1.35(5) . ?
C409 H409 0.95 . ?
C410 N94 1.30(4) . ?
C410 H410 0.95 . ?
C41 N41 1.13(4) . ?
C42 N42 1.11(4) . ?
C43 N43 1.16(4) . ?
C44 N44 1.14(4) . ?
C45 N45 1.12(4) . ?
C46 N46 1.20(5) . ?
C47 N47 1.18(4) . ?
C48 N48 1.35(5) . ?
C501 C502 1.34(6) . ?
C501 N85 1.45(6) . ?
C501 H501 0.95 . ?
C502 C503 1.59(8) . ?
C502 H502 0.95 . ?
C503 C504 1.36(7) . ?
C503 H503 0.95 . ?
C504 C505 1.42(5) . ?
C504 H504 0.95 . ?
C505 N85 1.33(5) . ?
C505 C506 1.48(6) . ?
C506 N95 1.38(5) . ?
C506 C507 1.41(5) . ?
C507 C508 1.34(6) . ?
C507 H507 0.95 . ?
C508 C509 1.34(6) . ?
C508 H508 0.95 . ?
C509 C510 1.34(5) . ?
C509 H509 0.95 . ?
C510 N95 1.30(5) . ?
C510 H510 0.95 . ?
C51 N51 1.18(3) . ?
C52 N52 1.16(4) . ?
C53 N53 1.17(4) . ?
C54 N54 1.18(4) . ?
C55 N55 1.16(4) . ?
C56 N56 1.12(4) . ?
C57 N57 1.20(4) . ?
C58 N58 1.17(4) . ?
C601 N86 1.27(4) . ?
C601 C602 1.36(5) . ?
C601 H601 0.95 . ?
C602 C603 1.43(6) . ?
C602 H602 0.95 . ?
C603 C604 1.39(5) . ?
C603 H603 0.95 . ?
C604 C605 1.37(4) . ?
C604 H604 0.95 . ?
C605 N86 1.36(4) . ?
C605 C606 1.586(14) . ?
C606 C607 1.33(4) . ?
C606 N96 1.42(3) . ?
C607 C608 1.43(4) . ?
C607 H607 0.95 . ?
C608 C609 1.32(4) . ?
C608 H608 0.95 . ?
C609 C610 1.40(4) . ?
C609 H609 0.95 . ?
C610 N96 1.29(4) . ?
C610 H610 0.95 . ?
C61 N61 1.19(4) . ?
C62 N62 1.14(4) . ?
C63 N63 1.09(4) . ?
C64 N64 1.17(4) . ?
C65 N65 1.15(4) . ?
C66 N66 1.27(6) . ?
C67 N67 1.28(6) . ?
C68 N68 1.22(4) . ?
C701 N87 1.34(4) . ?
C701 C702 1.36(5) . ?
C701 H701 0.95 . ?
C702 C703 1.49(6) . ?
C702 H702 0.95 . ?
C703 C704 1.29(4) . ?
C703 H703 0.95 . ?
C704 C705 1.42(4) . ?
C704 H704 0.95 . ?
C705 N87 1.33(4) . ?
C705 C706 1.43(4) . ?
C706 N97 1.37(4) . ?
C706 C707 1.41(4) . ?
C707 C708 1.35(5) . ?
C707 H707 0.95 . ?
C708 C709 1.39(5) . ?
C708 H708 0.95 . ?
C709 C710 1.40(5) . ?
C709 H709 0.95 . ?
C710 N97 1.33(5) . ?
C710 H710 0.95 . ?
C72 O72 1.43(5) . ?
C72 C82A 1.46(6) . ?
C72 H72B 0.99 . ?
C72 H72A 0.99 . ?
C73 O73 1.34(5) . ?
C73 C83 1.401(14) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 O74 1.42(4) . ?
C74 C84 1.44(6) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C75 O75 1.32(7) . ?
C75 C85 1.58(11) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 C86 1.37(8) . ?
C76 O76 1.43(7) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 C87 1.32(6) . ?
C77 O77 1.46(5) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 O78 1.26(5) . ?
C78 C88A 1.56(6) . ?
C78 C88B 1.72(10) . ?
C79 O79 1.37(4) . ?
C79 C89 1.56(6) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C801 C802 1.32(5) . ?
C801 N98 1.36(4) . ?
C801 H801 0.95 . ?
C802 C803 1.37(6) . ?
C802 H802 0.95 . ?
C803 C804 1.38(4) . ?
C803 H803 0.95 . ?
C804 C805 1.45(4) . ?
C804 H804 0.95 . ?
C805 N98 1.33(4) . ?
C805 C806 1.41(4) . ?
C806 C807 1.39(4) . ?
C806 N88 1.41(4) . ?
C807 C808 1.22(5) . ?
C807 H807 0.95 . ?
C808 C809 1.34(6) . ?
C808 H808 0.95 . ?
C809 C810 1.35(5) . ?
C809 H809 0.95 . ?
C810 N88 1.41(4) . ?
C810 H810 0.95 . ?
C82A H82A 0.98 . ?
C82A H82B 0.98 . ?
C82A H82C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C87 H87A 0.98 . ?
C87 H87C 0.98 . ?
C87 H87B 0.98 . ?
C88A H88C 0.98 . ?
C88A H88B 0.98 . ?
C88A H88A 0.98 . ?
C88B H88E 0.98 . ?
C88B H88F 0.98 . ?
C88B H88D 0.98 . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
C901 N89 1.35(4) . ?
C901 C902 1.37(5) . ?
C901 H901 0.95 . ?
C902 C903 1.31(5) . ?
C902 H902 0.95 . ?
C903 C904 1.36(5) . ?
C903 H903 0.95 . ?
C904 C905 1.42(5) . ?
C904 H904 0.95 . ?
C905 N89 1.38(4) . ?
C905 C906 1.47(5) . ?
C906 C907 1.38(5) . ?
C906 N99 1.40(4) . ?
C907 C908 1.33(6) . ?
C907 H907 0.95 . ?
C908 C909 1.42(7) . ?
C908 H908 0.95 . ?
C909 C910 1.44(5) . ?
C909 H909 0.95 . ?
C910 N99 1.27(4) . ?
C910 H910 0.95 . ?
N82 O82 1.31(3) . ?
N83 O83 1.26(3) . ?
N84 O84 1.39(4) . ?
N85 O85 1.30(4) . ?
N86 O86 1.32(3) . ?
N87 O87 1.38(3) . ?
N88 O88 1.31(3) . ?
N89 O89 1.29(3) . ?
C1S N1S 1.23(6) . ?
C1S C2S 1.45(6) . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?
C3S N3S 1.12(6) . ?
C3S C4S 1.59(9) . ?
C5S C6S 1.30(3) . ?
C5S N5S 1.40(5) . ?
C6S H6S1 0.98 . ?
C6S H6S2 0.98 . ?
C6S H6S3 0.98 . ?
C7S C8S 1.337(14) . ?
C7S N7S 1.35(5) . ?
C9S N9S 1.19(10) . ?
C9S C10S 1.58(10) . ?
C11S N11S 0.91(12) . ?
C11S C12S 1.20(13) . ?
C12S H12A 0.98 . ?
C12S H12B 0.98 . ?
C12S H12C 0.98 . ?
C13S O13S 1.397(15) . ?
C13S C14S 1.59(3) . ?
C13S H13A 0.99 . ?
C13S H13B 0.99 . ?
C14S H14A 0.98 . ?
C14S H14B 0.98 . ?
C14S H14C 0.98 . ?
C15S O15S 1.440(3) . ?
C15S C16S 1.550(3) . ?
C15S H15A 0.99 . ?
C15S H15B 0.99 . ?
C16S H16A 0.98 . ?
C16S H16B 0.98 . ?
C16S H16C 0.98 . ?
C17S O17S 1.23(12) . ?
C17S C18S 1.57(14) . ?
C19S O19S 1.319(7) . ?
C19S C20S 1.400(14) . ?
C19S H19A 0.99 . ?
C19S H19B 0.99 . ?
C20S H20A 0.98 . ?
C20S H20B 0.98 . ?
C20S H20C 0.98 . ?
C21S C22S 1.41(9) . ?
C21S O21S 1.53(7) . ?
C21S H21D 0.99 . ?
C21S H21E 0.99 . ?
O31S C30S 1.31(12) . ?
O32S O29S 1.72(17) . ?
O33S O29S 1.5(2) . ?
C22S H22E 0.98 . ?
C22S H22F 0.98 . ?
C22S H22I 0.98 . ?
C23S O23S 1.43(12) . ?
C23S C24S 1.602(15) . ?
C25S O25S 1.31(10) . ?
C25S C26S 1.42(13) . ?
C27S O37S 0.97(13) . ?
C27S O27S 1.27(10) . ?
C27S C28S 1.67(15) . ?
O27S O37S 1.45(13) . ?
C28S O37S 1.25(14) . ?
C29S O29S 1.54(15) . ?
C29S C30S 1.57(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Co1 N31 91.2(9) . . ?
N11 Co1 N61 93.1(9) . . ?
N31 Co1 N61 88.3(10) . . ?
N11 Co1 N21 86.4(9) . . ?
N31 Co1 N21 90.2(9) . . ?
N61 Co1 N21 178.4(11) . . ?
N11 Co1 N41 178.7(11) . . ?
N31 Co1 N41 89.9(9) . . ?
N61 Co1 N41 87.4(9) . . ?
N21 Co1 N41 93.1(9) . . ?
N11 Co1 N51 90.5(8) . . ?
N31 Co1 N51 177.6(11) . . ?
N61 Co1 N51 89.8(9) . . ?
N21 Co1 N51 91.7(9) . . ?
N41 Co1 N51 88.4(9) . . ?
O82 Co2 N12 92.1(9) . . ?
O82 Co2 N35 173.2(9) . . ?
N12 Co2 N35 94.7(9) . . ?
O82 Co2 O72 90.1(9) . . ?
N12 Co2 O72 90.2(9) . . ?
N35 Co2 O72 91.0(9) . . ?
O82 Co2 N92 81.3(9) . . ?
N12 Co2 N92 171.4(10) . . ?
N35 Co2 N92 92.1(9) . . ?
O72 Co2 N92 84.3(9) . . ?
O82 Co2 N24 91.0(9) . . ?
N12 Co2 N24 91.1(9) . . ?
N35 Co2 N24 87.8(9) . . ?
O72 Co2 N24 178.2(9) . . ?
N92 Co2 N24 94.4(9) . . ?
O83 Co3 N13 88.5(9) . . ?
O83 Co3 N63 176.6(10) . . ?
N13 Co3 N63 92.4(10) . . ?
O83 Co3 N93 81.0(10) . . ?
N13 Co3 N93 167.9(10) . . ?
N63 Co3 N93 97.7(10) . . ?
O83 Co3 N34 92.7(10) . . ?
N13 Co3 N34 93.3(9) . . ?
N63 Co3 N34 90.6(11) . . ?
N93 Co3 N34 93.2(10) . . ?
O83 Co3 O73 90.2(9) . . ?
N13 Co3 O73 88.6(11) . . ?
N63 Co3 O73 86.5(10) . . ?
N93 Co3 O73 85.5(11) . . ?
N34 Co3 O73 176.6(11) . . ?
O84 Co4 N25 89.2(10) . . ?
O84 Co4 N53 175.9(10) . . ?
N25 Co4 N53 89.2(10) . . ?
O84 Co4 N14 93.4(10) . . ?
N25 Co4 N14 91.1(9) . . ?
N53 Co4 N14 90.4(10) . . ?
O84 Co4 O74 90.8(9) . . ?
N25 Co4 O74 177.1(9) . . ?
N53 Co4 O74 90.6(9) . . ?
N14 Co4 O74 91.9(9) . . ?
O84 Co4 N94 82.6(11) . . ?
N25 Co4 N94 91.5(10) . . ?
N53 Co4 N94 93.7(11) . . ?
N14 Co4 N94 175.2(11) . . ?
O74 Co4 N94 85.6(9) . . ?
O85 Co5 N44 92.0(10) . . ?
O85 Co5 N95 82.2(11) . . ?
N44 Co5 N95 92.0(10) . . ?
O85 Co5 N33 95.1(10) . . ?
N44 Co5 N33 95.7(10) . . ?
N95 Co5 N33 171.9(10) . . ?
O85 Co5 N22 167.6(10) . . ?
N44 Co5 N22 96.4(10) . . ?
N95 Co5 N22 88.4(11) . . ?
N33 Co5 N22 93.1(10) . . ?
O85 Co5 O75 81.8(9) . . ?
N44 Co5 O75 173.8(10) . . ?
N95 Co5 O75 87.3(11) . . ?
N33 Co5 O75 84.7(11) . . ?
N22 Co5 O75 89.7(10) . . ?
N62 Co6 O86 89.6(10) . . ?
N62 Co6 N54 93.5(10) . . ?
O86 Co6 N54 175.5(10) . . ?
N62 Co6 N15 91.9(10) . . ?
O86 Co6 N15 88.5(9) . . ?
N54 Co6 N15 94.6(10) . . ?
N62 Co6 N96 171.7(10) . . ?
O86 Co6 N96 82.6(10) . . ?
N54 Co6 N96 94.1(10) . . ?
N15 Co6 N96 91.0(10) . . ?
N62 Co6 O76 90.9(9) . . ?
O86 Co6 O76 89.9(9) . . ?
N54 Co6 O76 86.9(10) . . ?
N15 Co6 O76 176.7(9) . . ?
N96 Co6 O76 86.0(10) . . ?
O87 Co7 N23 176.7(9) . . ?
O87 Co7 N45 89.4(9) . . ?
N23 Co7 N45 93.5(10) . . ?
O87 Co7 N97 82.1(9) . . ?
N23 Co7 N97 94.9(10) . . ?
N45 Co7 N97 169.9(11) . . ?
O87 Co7 N52 91.3(9) . . ?
N23 Co7 N52 90.1(10) . . ?
N45 Co7 N52 91.4(11) . . ?
N97 Co7 N52 94.3(10) . . ?
O87 Co7 O77 91.4(8) . . ?
N23 Co7 O77 87.1(8) . . ?
N45 Co7 O77 90.9(10) . . ?
N97 Co7 O77 83.8(8) . . ?
N52 Co7 O77 176.4(9) . . ?
N43 Co8 O88 94.6(9) . . ?
N43 Co8 N64 90.6(10) . . ?
O88 Co8 N64 89.5(8) . . ?
N43 Co8 N32 94.5(10) . . ?
O88 Co8 N32 170.9(9) . . ?
N64 Co8 N32 90.3(10) . . ?
N43 Co8 O78 90.3(11) . . ?
O88 Co8 O78 88.0(10) . . ?
N64 Co8 O78 177.4(11) . . ?
N32 Co8 O78 92.0(11) . . ?
N43 Co8 N98 175.1(11) . . ?
O88 Co8 N98 81.4(9) . . ?
N64 Co8 N98 92.2(9) . . ?
N32 Co8 N98 89.6(10) . . ?
O78 Co8 N98 86.7(10) . . ?
O89 Co9 N55 178.4(10) . . ?
O89 Co9 N42 90.4(11) . . ?
N55 Co9 N42 90.5(12) . . ?
O89 Co9 N99 82.1(9) . . ?
N55 Co9 N99 97.0(10) . . ?
N42 Co9 N99 172.4(11) . . ?
O89 Co9 O79 90.5(8) . . ?
N55 Co9 O79 88.1(9) . . ?
N42 Co9 O79 92.7(11) . . ?
N99 Co9 O79 86.4(9) . . ?
O89 Co9 N65 89.5(8) . . ?
N55 Co9 N65 91.8(10) . . ?
N42 Co9 N65 90.2(11) . . ?
N99 Co9 N65 90.6(9) . . ?
O79 Co9 N65 177.0(9) . . ?
C12 W1 C15 141.8(11) . . ?
C12 W1 C17 70.9(12) . . ?
C15 W1 C17 147.2(13) . . ?
C12 W1 C11 72.2(10) . . ?
C15 W1 C11 70.7(12) . . ?
C17 W1 C11 139.9(12) . . ?
C12 W1 C16 139.0(12) . . ?
C15 W1 C16 75.3(12) . . ?
C17 W1 C16 73.6(13) . . ?
C11 W1 C16 130.7(11) . . ?
C12 W1 C14 83.4(11) . . ?
C15 W1 C14 94.5(12) . . ?
C17 W1 C14 87.0(14) . . ?
C11 W1 C14 73.6(10) . . ?
C16 W1 C14 74.8(11) . . ?
C12 W1 C13 76.3(11) . . ?
C15 W1 C13 83.1(12) . . ?
C17 W1 C13 114.6(14) . . ?
C11 W1 C13 70.6(10) . . ?
C16 W1 C13 138.6(12) . . ?
C14 W1 C13 142.7(10) . . ?
C12 W1 C18 120.6(10) . . ?
C15 W1 C18 81.2(11) . . ?
C17 W1 C18 79.3(12) . . ?
C11 W1 C18 134.5(9) . . ?
C16 W1 C18 70.9(11) . . ?
C14 W1 C18 145.4(9) . . ?
C13 W1 C18 71.2(10) . . ?
C23 W2 C24 145.0(11) . . ?
C23 W2 C26 108.8(12) . . ?
C24 W2 C26 89.1(11) . . ?
C23 W2 C22 77.3(11) . . ?
C24 W2 C22 81.3(11) . . ?
C26 W2 C22 70.2(12) . . ?
C23 W2 C21 71.8(10) . . ?
C24 W2 C21 75.1(9) . . ?
C26 W2 C21 139.2(11) . . ?
C22 W2 C21 70.4(10) . . ?
C23 W2 C25 85.5(11) . . ?
C24 W2 C25 95.7(11) . . ?
C26 W2 C25 146.8(11) . . ?
C22 W2 C25 143.0(10) . . ?
C21 W2 C25 73.2(10) . . ?
C23 W2 C27 65.8(12) . . ?
C24 W2 C27 148.9(11) . . ?
C26 W2 C27 79.6(12) . . ?
C22 W2 C27 120.7(12) . . ?
C21 W2 C27 130.7(11) . . ?
C25 W2 C27 79.5(11) . . ?
C23 W2 C28 140.2(10) . . ?
C24 W2 C28 72.4(10) . . ?
C26 W2 C28 75.4(11) . . ?
C22 W2 C28 136.6(10) . . ?
C21 W2 C28 131.2(9) . . ?
C25 W2 C28 74.9(9) . . ?
C27 W2 C28 76.7(11) . . ?
C33 W3 C32 75.7(10) . . ?
C33 W3 C34 143.0(10) . . ?
C32 W3 C34 81.5(10) . . ?
C33 W3 C36 109.8(12) . . ?
C32 W3 C36 69.9(11) . . ?
C34 W3 C36 88.7(12) . . ?
C33 W3 C31 72.8(10) . . ?
C32 W3 C31 72.0(10) . . ?
C34 W3 C31 72.5(10) . . ?
C36 W3 C31 139.5(11) . . ?
C33 W3 C38 142.1(11) . . ?
C32 W3 C38 135.8(11) . . ?
C34 W3 C38 72.9(11) . . ?
C36 W3 C38 74.0(12) . . ?
C31 W3 C38 129.7(11) . . ?
C33 W3 C35 84.3(12) . . ?
C32 W3 C35 142.0(12) . . ?
C34 W3 C35 96.8(11) . . ?
C36 W3 C35 148.0(13) . . ?
C31 W3 C35 71.4(11) . . ?
C38 W3 C35 77.6(12) . . ?
C33 W3 C37 70.7(15) . . ?
C32 W3 C37 123.2(15) . . ?
C34 W3 C37 145.9(15) . . ?
C36 W3 C37 80.2(16) . . ?
C31 W3 C37 133.9(15) . . ?
C38 W3 C37 73.1(15) . . ?
C35 W3 C37 77.8(16) . . ?
C48 W4 C46 76.5(16) . . ?
C48 W4 C47 79.5(15) . . ?
C46 W4 C47 72.4(14) . . ?
C48 W4 C45 67.3(14) . . ?
C46 W4 C45 119.7(13) . . ?
C47 W4 C45 138.7(12) . . ?
C48 W4 C41 136.8(14) . . ?
C46 W4 C41 138.6(12) . . ?
C47 W4 C41 127.6(12) . . ?
C45 W4 C41 71.8(10) . . ?
C48 W4 C43 147.5(14) . . ?
C46 W4 C43 79.2(12) . . ?
C47 W4 C43 72.8(12) . . ?
C45 W4 C43 144.9(11) . . ?
C41 W4 C43 75.1(10) . . ?
C48 W4 C42 109.9(13) . . ?
C46 W4 C42 69.3(12) . . ?
C47 W4 C42 136.7(12) . . ?
C45 W4 C42 79.7(10) . . ?
C41 W4 C42 74.9(10) . . ?
C43 W4 C42 80.8(10) . . ?
C48 W4 C44 90.7(14) . . ?
C46 W4 C44 145.6(13) . . ?
C47 W4 C44 73.9(12) . . ?
C45 W4 C44 82.4(11) . . ?
C41 W4 C44 70.4(10) . . ?
C43 W4 C44 97.4(10) . . ?
C42 W4 C44 144.5(10) . . ?
C51 W5 C57 140.6(13) . . ?
C51 W5 C58 128.2(12) . . ?
C57 W5 C58 73.8(14) . . ?
C51 W5 C54 73.1(11) . . ?
C57 W5 C54 111.7(15) . . ?
C58 W5 C54 140.9(12) . . ?
C51 W5 C55 73.1(10) . . ?
C57 W5 C55 145.2(12) . . ?
C58 W5 C55 76.0(12) . . ?
C54 W5 C55 82.1(11) . . ?
C51 W5 C53 74.1(11) . . ?
C57 W5 C53 69.6(13) . . ?
C58 W5 C53 136.0(12) . . ?
C54 W5 C53 76.9(11) . . ?
C55 W5 C53 144.9(11) . . ?
C51 W5 C56 136.2(11) . . ?
C57 W5 C56 76.1(14) . . ?
C58 W5 C56 74.9(12) . . ?
C54 W5 C56 69.6(11) . . ?
C55 W5 C56 79.7(11) . . ?
C53 W5 C56 117.5(11) . . ?
C51 W5 C52 72.2(11) . . ?
C57 W5 C52 88.8(15) . . ?
C58 W5 C52 72.3(12) . . ?
C54 W5 C52 143.6(12) . . ?
C55 W5 C52 98.1(11) . . ?
C53 W5 C52 83.2(11) . . ?
C56 W5 C52 146.6(12) . . ?
C66 W6 C68 77.1(14) . . ?
C66 W6 C61 138.7(14) . . ?
C68 W6 C61 133.8(12) . . ?
C66 W6 C64 148.4(15) . . ?
C68 W6 C64 76.5(12) . . ?
C61 W6 C64 72.9(12) . . ?
C66 W6 C67 76.1(17) . . ?
C68 W6 C67 69.5(16) . . ?
C61 W6 C67 134.2(15) . . ?
C64 W6 C67 78.7(15) . . ?
C66 W6 C65 96.3(14) . . ?
C68 W6 C65 72.3(11) . . ?
C61 W6 C65 75.0(12) . . ?
C64 W6 C65 91.9(12) . . ?
C67 W6 C65 141.8(16) . . ?
C66 W6 C62 68.7(15) . . ?
C68 W6 C62 134.6(11) . . ?
C61 W6 C62 70.2(12) . . ?
C64 W6 C62 142.8(12) . . ?
C67 W6 C62 126.2(16) . . ?
C65 W6 C62 82.6(11) . . ?
C66 W6 C63 103.3(14) . . ?
C68 W6 C63 139.8(10) . . ?
C61 W6 C63 71.3(11) . . ?
C64 W6 C63 86.2(11) . . ?
C67 W6 C63 71.7(15) . . ?
C65 W6 C63 145.2(10) . . ?
C62 W6 C63 78.3(10) . . ?
N11 C11 W1 179(2) . . ?
N12 C12 W1 175(2) . . ?
N13 C13 W1 178(3) . . ?
N14 C14 W1 176(3) . . ?
N15 C15 W1 171(3) . . ?
N16 C16 W1 177(3) . . ?
N17 C17 W1 177(3) . . ?
N18 C18 W1 168(3) . . ?
C202 C201 N82 128(3) . . ?
C202 C201 H201 116.1 . . ?
N82 C201 H201 116.1 . . ?
C201 C202 C203 115(3) . . ?
C201 C202 H202 122.6 . . ?
C203 C202 H202 122.6 . . ?
C202 C203 C204 119(4) . . ?
C202 C203 H203 120.5 . . ?
C204 C203 H203 120.5 . . ?
C205 C204 C203 114(4) . . ?
C205 C204 H204 123.2 . . ?
C203 C204 H204 123.2 . . ?
N82 C205 C204 128(3) . . ?
N82 C205 C206 121(3) . . ?
C204 C205 C206 111(3) . . ?
N92 C206 C207 122(3) . . ?
N92 C206 C205 118(2) . . ?
C207 C206 C205 120(3) . . ?
C206 C207 C208 117(3) . . ?
C206 C207 H207 121.6 . . ?
C208 C207 H207 121.6 . . ?
C209 C208 C207 120(3) . . ?
C209 C208 H208 120 . . ?
C207 C208 H208 120 . . ?
C208 C209 C210 121(3) . . ?
C208 C209 H209 119.5 . . ?
C210 C209 H209 119.5 . . ?
N92 C210 C209 123(3) . . ?
N92 C210 H210 118.4 . . ?
C209 C210 H210 118.4 . . ?
N21 C21 W2 176(2) . . ?
N22 C22 W2 179(3) . . ?
N23 C23 W2 175(2) . . ?
N24 C24 W2 175(2) . . ?
N25 C25 W2 174(3) . . ?
N26 C26 W2 176(3) . . ?
N27 C27 W2 169(3) . . ?
N28 C28 W2 175(2) . . ?
C302 C301 N83 120(4) . . ?
C302 C301 H301 119.8 . . ?
N83 C301 H301 119.8 . . ?
C303 C302 C301 120(5) . . ?
C303 C302 H302 119.8 . . ?
C301 C302 H302 119.8 . . ?
C302 C303 C304 120(4) . . ?
C302 C303 H303 119.9 . . ?
C304 C303 H303 119.9 . . ?
C303 C304 C305 123(4) . . ?
C303 C304 H304 118.3 . . ?
C305 C304 H304 118.3 . . ?
C304 C305 N83 117(3) . . ?
C304 C305 C306 126(3) . . ?
N83 C305 C306 116(3) . . ?
N93 C306 C305 121(3) . . ?
N93 C306 C307 119(3) . . ?
C305 C306 C307 120(3) . . ?
C308 C307 C306 120(3) . . ?
C308 C307 H307 120 . . ?
C306 C307 H307 120 . . ?
C309 C308 C307 115(3) . . ?
C309 C308 H308 122.5 . . ?
C307 C308 H308 122.5 . . ?
C308 C309 C310 127(3) . . ?
C308 C309 H309 116.5 . . ?
C310 C309 H309 116.5 . . ?
N93 C310 C309 118(3) . . ?
N93 C310 H310 121 . . ?
C309 C310 H310 121 . . ?
N31 C31 W3 178(2) . . ?
N32 C32 W3 176(3) . . ?
N33 C33 W3 176(3) . . ?
N34 C34 W3 175(3) . . ?
N35 C35 W3 175(3) . . ?
N36 C36 W3 178(3) . . ?
N37 C37 W3 171(5) . . ?
N38 C38 W3 176(3) . . ?
N84 C401 C402 111(4) . . ?
N84 C401 H401 124.4 . . ?
C402 C401 H401 124.4 . . ?
C403 C402 C401 120(4) . . ?
C403 C402 H402 120.1 . . ?
C401 C402 H402 120.1 . . ?
C402 C403 C404 126(5) . . ?
C402 C403 H403 117 . . ?
C404 C403 H403 117 . . ?
C403 C404 C405 108(5) . . ?
C403 C404 H404 126.2 . . ?
C405 C404 H404 126.2 . . ?
N84 C405 C404 126(5) . . ?
N84 C405 C406 126(5) . . ?
C404 C405 C406 106(5) . . ?
C407 C406 N94 121(4) . . ?
C407 C406 C405 122(5) . . ?
N94 C406 C405 118(4) . . ?
C406 C407 C408 124(5) . . ?
C406 C407 H407 117.9 . . ?
C408 C407 H407 117.9 . . ?
C409 C408 C407 116(4) . . ?
C409 C408 H408 122.2 . . ?
C407 C408 H408 122.2 . . ?
C410 C409 C408 116(5) . . ?
C410 C409 H409 122.2 . . ?
C408 C409 H409 122.2 . . ?
N94 C410 C409 128(4) . . ?
N94 C410 H410 116.2 . . ?
C409 C410 H410 116.2 . . ?
N41 C41 W4 174(2) . . ?
N42 C42 W4 177(3) . . ?
N43 C43 W4 171(2) . . ?
N44 C44 W4 177(3) . . ?
N45 C45 W4 175(3) . . ?
N46 C46 W4 173(3) . . ?
N47 C47 W4 179(3) . . ?
N48 C48 W4 174(3) . . ?
C502 C501 N85 125(5) . . ?
C502 C501 H501 117.6 . . ?
N85 C501 H501 117.6 . . ?
C501 C502 C503 113(5) . . ?
C501 C502 H502 123.5 . . ?
C503 C502 H502 123.5 . . ?
C504 C503 C502 122(5) . . ?
C504 C503 H503 119.2 . . ?
C502 C503 H503 119.2 . . ?
C503 C504 C505 117(5) . . ?
C503 C504 H504 121.3 . . ?
C505 C504 H504 121.3 . . ?
N85 C505 C504 124(4) . . ?
N85 C505 C506 121(3) . . ?
C504 C505 C506 115(4) . . ?
N95 C506 C507 120(3) . . ?
N95 C506 C505 119(3) . . ?
C507 C506 C505 121(4) . . ?
C508 C507 C506 120(4) . . ?
C508 C507 H507 119.8 . . ?
C506 C507 H507 119.8 . . ?
C507 C508 C509 119(4) . . ?
C507 C508 H508 120.3 . . ?
C509 C508 H508 120.3 . . ?
C510 C509 C508 116(4) . . ?
C510 C509 H509 121.8 . . ?
C508 C509 H509 121.8 . . ?
N95 C510 C509 130(4) . . ?
N95 C510 H510 115.1 . . ?
C509 C510 H510 115.1 . . ?
N51 C51 W5 178(2) . . ?
N52 C52 W5 179(3) . . ?
N53 C53 W5 176(3) . . ?
N54 C54 W5 176(3) . . ?
N55 C55 W5 173(2) . . ?
N56 C56 W5 179(4) . . ?
N57 C57 W5 176(4) . . ?
N58 C58 W5 179(3) . . ?
N86 C601 C602 123(4) . . ?
N86 C601 H601 118.3 . . ?
C602 C601 H601 118.3 . . ?
C601 C602 C603 118(4) . . ?
C601 C602 H602 120.8 . . ?
C603 C602 H602 120.8 . . ?
C604 C603 C602 118(3) . . ?
C604 C603 H603 121.2 . . ?
C602 C603 H603 121.2 . . ?
C605 C604 C603 118(4) . . ?
C605 C604 H604 120.8 . . ?
C603 C604 H604 120.8 . . ?
N86 C605 C604 121(3) . . ?
N86 C605 C606 121(3) . . ?
C604 C605 C606 117(3) . . ?
C607 C606 N96 122(2) . . ?
C607 C606 C605 120(2) . . ?
N96 C606 C605 117(2) . . ?
C606 C607 C608 117(2) . . ?
C606 C607 H607 121.6 . . ?
C608 C607 H607 121.6 . . ?
C609 C608 C607 122(3) . . ?
C609 C608 H608 119.2 . . ?
C607 C608 H608 119.2 . . ?
C608 C609 C610 118(3) . . ?
C608 C609 H609 121.1 . . ?
C610 C609 H609 121.1 . . ?
N96 C610 C609 124(3) . . ?
N96 C610 H610 117.9 . . ?
C609 C610 H610 117.9 . . ?
N61 C61 W6 177(3) . . ?
N62 C62 W6 176(3) . . ?
N63 C63 W6 178(3) . . ?
N64 C64 W6 179(3) . . ?
N65 C65 W6 175(3) . . ?
N66 C66 W6 177(4) . . ?
N67 C67 W6 163(4) . . ?
N68 C68 W6 172(3) . . ?
N87 C701 C702 119(4) . . ?
N87 C701 H701 120.6 . . ?
C702 C701 H701 120.6 . . ?
C701 C702 C703 116(4) . . ?
C701 C702 H702 121.8 . . ?
C703 C702 H702 121.8 . . ?
C704 C703 C702 121(3) . . ?
C704 C703 H703 119.4 . . ?
C702 C703 H703 119.4 . . ?
C703 C704 C705 120(3) . . ?
C703 C704 H704 119.8 . . ?
C705 C704 H704 119.8 . . ?
N87 C705 C704 116(3) . . ?
N87 C705 C706 123(3) . . ?
C704 C705 C706 120(3) . . ?
N97 C706 C707 120(3) . . ?
N97 C706 C705 121(3) . . ?
C707 C706 C705 119(3) . . ?
C708 C707 C706 119(3) . . ?
C708 C707 H707 120.4 . . ?
C706 C707 H707 120.4 . . ?
C707 C708 C709 123(3) . . ?
C707 C708 H708 118.3 . . ?
C709 C708 H708 118.3 . . ?
C708 C709 C710 113(4) . . ?
C708 C709 H709 123.4 . . ?
C710 C709 H709 123.4 . . ?
N97 C710 C709 127(3) . . ?
N97 C710 H710 116.7 . . ?
C709 C710 H710 116.7 . . ?
O72 C72 C82A 114(4) . . ?
O72 C72 H72B 108.8 . . ?
C82A C72 H72B 108.8 . . ?
O72 C72 H72A 108.8 . . ?
C82A C72 H72A 108.8 . . ?
H72B C72 H72A 107.7 . . ?
O73 C73 C83 131(6) . . ?
O73 C73 H73A 104.4 . . ?
C83 C73 H73A 104.4 . . ?
O73 C73 H73B 104.4 . . ?
C83 C73 H73B 104.4 . . ?
H73A C73 H73B 105.6 . . ?
O74 C74 C84 109(4) . . ?
O74 C74 H74A 109.9 . . ?
C84 C74 H74A 109.9 . . ?
O74 C74 H74B 109.9 . . ?
C84 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
O75 C75 C85 114(6) . . ?
O75 C75 H75A 108.7 . . ?
C85 C75 H75A 108.7 . . ?
O75 C75 H75B 108.7 . . ?
C85 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C86 C76 O76 119(6) . . ?
C86 C76 H76A 107.5 . . ?
O76 C76 H76A 107.5 . . ?
C86 C76 H76B 107.5 . . ?
O76 C76 H76B 107.5 . . ?
H76A C76 H76B 107 . . ?
C87 C77 O77 123(5) . . ?
C87 C77 H77A 106.6 . . ?
O77 C77 H77A 106.6 . . ?
C87 C77 H77B 106.6 . . ?
O77 C77 H77B 106.6 . . ?
H77A C77 H77B 106.6 . . ?
O78 C78 C88A 114(4) . . ?
O78 C78 C88B 112(5) . . ?
C88A C78 C88B 122(4) . . ?
O79 C79 C89 115(4) . . ?
O79 C79 H79A 108.5 . . ?
C89 C79 H79A 108.5 . . ?
O79 C79 H79B 108.5 . . ?
C89 C79 H79B 108.5 . . ?
H79A C79 H79B 107.5 . . ?
C802 C801 N98 125(3) . . ?
C802 C801 H801 117.3 . . ?
N98 C801 H801 117.3 . . ?
C801 C802 C803 119(4) . . ?
C801 C802 H802 120.4 . . ?
C803 C802 H802 120.4 . . ?
C802 C803 C804 118(3) . . ?
C802 C803 H803 120.8 . . ?
C804 C803 H803 120.8 . . ?
C803 C804 C805 120(3) . . ?
C803 C804 H804 119.8 . . ?
C805 C804 H804 119.8 . . ?
N98 C805 C806 125(3) . . ?
N98 C805 C804 118(3) . . ?
C806 C805 C804 116(3) . . ?
C807 C806 C805 135(3) . . ?
C807 C806 N88 108(3) . . ?
C805 C806 N88 117(2) . . ?
C808 C807 C806 133(4) . . ?
C808 C807 H807 113.4 . . ?
C806 C807 H807 113.4 . . ?
C807 C808 C809 118(4) . . ?
C807 C808 H808 121.1 . . ?
C809 C808 H808 121.1 . . ?
C808 C809 C810 121(4) . . ?
C808 C809 H809 119.7 . . ?
C810 C809 H809 119.7 . . ?
C809 C810 N88 118(3) . . ?
C809 C810 H810 121 . . ?
N88 C810 H810 121 . . ?
C72 C82A H82A 109.5 . . ?
C72 C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C72 C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C74 C84 H84A 109.5 . . ?
C74 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C74 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C75 C85 H85A 109.5 . . ?
C75 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C75 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C76 C86 H86A 109.5 . . ?
C76 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C76 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C77 C87 H87A 109.5 . . ?
C77 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
C77 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87C C87 H87B 109.5 . . ?
C78 C88A H88C 109.5 . . ?
C78 C88A H88B 109.5 . . ?
H88C C88A H88B 109.5 . . ?
C78 C88A H88A 109.5 . . ?
H88C C88A H88A 109.5 . . ?
H88B C88A H88A 109.5 . . ?
C78 C88B H88E 109.5 . . ?
C78 C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C78 C88B H88D 109.5 . . ?
H88E C88B H88D 109.5 . . ?
H88F C88B H88D 109.5 . . ?
C79 C89 H89A 109.5 . . ?
C79 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C79 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N89 C901 C902 118(3) . . ?
N89 C901 H901 120.8 . . ?
C902 C901 H901 120.8 . . ?
C903 C902 C901 123(4) . . ?
C903 C902 H902 118.6 . . ?
C901 C902 H902 118.6 . . ?
C902 C903 C904 120(4) . . ?
C902 C903 H903 120.1 . . ?
C904 C903 H903 120.1 . . ?
C903 C904 C905 121(3) . . ?
C903 C904 H904 119.7 . . ?
C905 C904 H904 119.7 . . ?
N89 C905 C904 116(3) . . ?
N89 C905 C906 122(3) . . ?
C904 C905 C906 122(3) . . ?
C907 C906 N99 120(4) . . ?
C907 C906 C905 121(3) . . ?
N99 C906 C905 119(3) . . ?
C908 C907 C906 122(4) . . ?
C908 C907 H907 118.8 . . ?
C906 C907 H907 118.8 . . ?
C907 C908 C909 118(4) . . ?
C907 C908 H908 121.2 . . ?
C909 C908 H908 121.2 . . ?
C908 C909 C910 116(4) . . ?
C908 C909 H909 121.9 . . ?
C910 C909 H909 121.9 . . ?
N99 C910 C909 124(4) . . ?
N99 C910 H910 117.8 . . ?
C909 C910 H910 117.7 . . ?
C11 N11 Co1 165(2) . . ?
C12 N12 Co2 173(2) . . ?
C13 N13 Co3 167(2) . . ?
C14 N14 Co4 174(3) . . ?
C15 N15 Co6 169(2) . . ?
C21 N21 Co1 174(2) . . ?
C22 N22 Co5 175(2) . . ?
C23 N23 Co7 176(2) . . ?
C24 N24 Co2 169(2) . . ?
C25 N25 Co4 176(2) . . ?
C31 N31 Co1 168(2) . . ?
C32 N32 Co8 177(3) . . ?
C33 N33 Co5 166(3) . . ?
C34 N34 Co3 162(2) . . ?
C35 N35 Co2 163(3) . . ?
C41 N41 Co1 168(2) . . ?
C42 N42 Co9 167(3) . . ?
C43 N43 Co8 174(3) . . ?
C44 N44 Co5 159(2) . . ?
C45 N45 Co7 169(3) . . ?
C51 N51 Co1 167(2) . . ?
C52 N52 Co7 161(3) . . ?
C53 N53 Co4 169(2) . . ?
C54 N54 Co6 173(3) . . ?
C55 N55 Co9 167(3) . . ?
C61 N61 Co1 174(3) . . ?
C62 N62 Co6 176(3) . . ?
C63 N63 Co3 176(3) . . ?
C64 N64 Co8 170(2) . . ?
C65 N65 Co9 169(3) . . ?
C205 N82 O82 124(2) . . ?
C205 N82 C201 117(3) . . ?
O82 N82 C201 120(2) . . ?
O83 N83 C305 126(3) . . ?
O83 N83 C301 116(3) . . ?
C305 N83 C301 118(3) . . ?
C405 N84 C401 127(4) . . ?
C405 N84 O84 121(4) . . ?
C401 N84 O84 111(3) . . ?
O85 N85 C505 122(4) . . ?
O85 N85 C501 119(3) . . ?
C505 N85 C501 119(4) . . ?
C601 N86 O86 119(3) . . ?
C601 N86 C605 120(3) . . ?
O86 N86 C605 121(3) . . ?
C705 N87 C701 127(3) . . ?
C705 N87 O87 121(3) . . ?
C701 N87 O87 112(3) . . ?
O88 N88 C806 125(3) . . ?
O88 N88 C810 112(3) . . ?
C806 N88 C810 122(2) . . ?
O89 N89 C901 120(2) . . ?
O89 N89 C905 118(3) . . ?
C901 N89 C905 122(3) . . ?
C210 N92 C206 117(2) . . ?
C210 N92 Co2 122(2) . . ?
C206 N92 Co2 121.1(18) . . ?
C310 N93 C306 120(3) . . ?
C310 N93 Co3 118(2) . . ?
C306 N93 Co3 122(2) . . ?
C410 N94 C406 116(3) . . ?
C410 N94 Co4 121(3) . . ?
C406 N94 Co4 123(3) . . ?
C510 N95 C506 113(3) . . ?
C510 N95 Co5 123(2) . . ?
C506 N95 Co5 123(3) . . ?
C610 N96 C606 117(2) . . ?
C610 N96 Co6 120(2) . . ?
C606 N96 Co6 122.0(18) . . ?
C710 N97 C706 118(3) . . ?
C710 N97 Co7 119(2) . . ?
C706 N97 Co7 123(2) . . ?
C805 N98 C801 119(2) . . ?
C805 N98 Co8 121(2) . . ?
C801 N98 Co8 120.0(19) . . ?
C910 N99 C906 118(3) . . ?
C910 N99 Co9 119(2) . . ?
C906 N99 Co9 122(2) . . ?
C72 O72 Co2 128(2) . . ?
C73 O73 Co3 128(3) . . ?
C74 O74 Co4 126.4(18) . . ?
C75 O75 Co5 127(3) . . ?
C76 O76 Co6 129(3) . . ?
C77 O77 Co7 129(2) . . ?
C78 O78 Co8 128(3) . . ?
C79 O79 Co9 126(2) . . ?
N82 O82 Co2 112.0(17) . . ?
N83 O83 Co3 115.1(18) . . ?
N84 O84 Co4 114.5(18) . . ?
N85 O85 Co5 115.9(19) . . ?
N86 O86 Co6 114.9(18) . . ?
N87 O87 Co7 110.8(17) . . ?
N88 O88 Co8 114.0(16) . . ?
N89 O89 Co9 117.9(17) . . ?
N1S C1S C2S 168(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N3S C3S C4S 174(7) . . ?
C6S C5S N5S 173(5) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C8S C7S N7S 169(4) . . ?
N9S C9S C10S 168(10) . . ?
N11S C11S C12S 175(10) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
O13S C13S C14S 122(7) . . ?
O13S C13S H13A 106.9 . . ?
C14S C13S H13A 106.9 . . ?
O13S C13S H13B 106.9 . . ?
C14S C13S H13B 106.9 . . ?
H13A C13S H13B 106.7 . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
O15S C15S C16S 104(5) . . ?
O15S C15S H15A 110.9 . . ?
C16S C15S H15A 110.9 . . ?
O15S C15S H15B 110.9 . . ?
C16S C15S H15B 110.9 . . ?
H15A C15S H15B 108.9 . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
O17S C17S C18S 131(10) . . ?
O19S C19S C20S 139(8) . . ?
O19S C19S H19A 102.3 . . ?
C20S C19S H19A 102.3 . . ?
O19S C19S H19B 102.3 . . ?
C20S C19S H19B 102.3 . . ?
H19A C19S H19B 104.9 . . ?
C19S C20S H20A 109.5 . . ?
C19S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
C22S C21S O21S 104(6) . . ?
C22S C21S H21D 111 . . ?
O21S C21S H21D 111 . . ?
C22S C21S H21E 111 . . ?
O21S C21S H21E 111 . . ?
H21D C21S H21E 109 . . ?
C21S C22S H22E 109.5 . . ?
C21S C22S H22F 109.5 . . ?
H22E C22S H22F 109.5 . . ?
C21S C22S H22I 109.5 . . ?
H22E C22S H22I 109.5 . . ?
H22F C22S H22I 109.5 . . ?
O23S C23S C24S 84(8) . . ?
O25S C25S C26S 94(7) . . ?
O37S C27S O27S 80(10) . . ?
O37S C27S C28S 48(9) . . ?
O27S C27S C28S 124(9) . . ?
C27S O27S O37S 41(6) . . ?
O37S C28S C27S 35(7) . . ?
O29S C29S C30S 96(8) . . ?
O33S O29S C29S 144(10) . . ?
C29S O29S O32S 103(10) . . ?
O31S C30S C29S 154(10) . . ?
C27S O37S C28S 96(10) . . ?
C27S O37S O27S 59(9) . . ?
C28S O37S O27S 149(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N82 C201 C202 C203 -3(6) . . . . ?
C201 C202 C203 C204 4(6) . . . . ?
C202 C203 C204 C205 -2(6) . . . . ?
C203 C204 C205 N82 -1(5) . . . . ?
C203 C204 C205 C206 180(3) . . . . ?
N82 C205 C206 N92 36(4) . . . . ?
C204 C205 C206 N92 -145(3) . . . . ?
N82 C205 C206 C207 -141(3) . . . . ?
C204 C205 C206 C207 38(4) . . . . ?
N92 C206 C207 C208 1(5) . . . . ?
C205 C206 C207 C208 178(3) . . . . ?
C206 C207 C208 C209 3(7) . . . . ?
C207 C208 C209 C210 -6(7) . . . . ?
C208 C209 C210 N92 4(6) . . . . ?
N83 C301 C302 C303 4(7) . . . . ?
C301 C302 C303 C304 -5(7) . . . . ?
C302 C303 C304 C305 8(7) . . . . ?
C303 C304 C305 N83 -9(5) . . . . ?
C303 C304 C305 C306 179(4) . . . . ?
C304 C305 C306 N93 -148(3) . . . . ?
N83 C305 C306 N93 40(4) . . . . ?
C304 C305 C306 C307 24(5) . . . . ?
N83 C305 C306 C307 -148(3) . . . . ?
N93 C306 C307 C308 3(4) . . . . ?
C305 C306 C307 C308 -169(3) . . . . ?
C306 C307 C308 C309 1(4) . . . . ?
C307 C308 C309 C310 0(5) . . . . ?
C308 C309 C310 N93 -5(6) . . . . ?
N84 C401 C402 C403 -5(6) . . . . ?
C401 C402 C403 C404 0(7) . . . . ?
C402 C403 C404 C405 10(7) . . . . ?
C403 C404 C405 N84 -17(8) . . . . ?
C403 C404 C405 C406 177(4) . . . . ?
N84 C405 C406 C407 155(5) . . . . ?
C404 C405 C406 C407 -39(7) . . . . ?
N84 C405 C406 N94 -23(8) . . . . ?
C404 C405 C406 N94 143(4) . . . . ?
N94 C406 C407 C408 -2(7) . . . . ?
C405 C406 C407 C408 180(4) . . . . ?
C406 C407 C408 C409 0(7) . . . . ?
C407 C408 C409 C410 1(6) . . . . ?
C408 C409 C410 N94 1(6) . . . . ?
N85 C501 C502 C503 6(6) . . . . ?
C501 C502 C503 C504 1(7) . . . . ?
C502 C503 C504 C505 -7(7) . . . . ?
C503 C504 C505 N85 6(7) . . . . ?
C503 C504 C505 C506 -176(4) . . . . ?
N85 C505 C506 N95 36(5) . . . . ?
C504 C505 C506 N95 -142(4) . . . . ?
N85 C505 C506 C507 -139(4) . . . . ?
C504 C505 C506 C507 44(5) . . . . ?
N95 C506 C507 C508 8(6) . . . . ?
C505 C506 C507 C508 -178(4) . . . . ?
C506 C507 C508 C509 -5(7) . . . . ?
C507 C508 C509 C510 0(7) . . . . ?
C508 C509 C510 N95 3(7) . . . . ?
N86 C601 C602 C603 -1(6) . . . . ?
C601 C602 C603 C604 -2(6) . . . . ?
C602 C603 C604 C605 0(6) . . . . ?
C603 C604 C605 N86 4(5) . . . . ?
C603 C604 C605 C606 177(3) . . . . ?
N86 C605 C606 C607 147(3) . . . . ?
C604 C605 C606 C607 -25(4) . . . . ?
N86 C605 C606 N96 -38(4) . . . . ?
C604 C605 C606 N96 149(3) . . . . ?
N96 C606 C607 C608 4(4) . . . . ?
C605 C606 C607 C608 178(3) . . . . ?
C606 C607 C608 C609 -1(5) . . . . ?
C607 C608 C609 C610 -1(5) . . . . ?
C608 C609 C610 N96 -1(6) . . . . ?
N87 C701 C702 C703 0(6) . . . . ?
C701 C702 C703 C704 -2(6) . . . . ?
C702 C703 C704 C705 6(5) . . . . ?
C703 C704 C705 N87 -8(5) . . . . ?
C703 C704 C705 C706 -176(3) . . . . ?
N87 C705 C706 N97 -27(4) . . . . ?
C704 C705 C706 N97 140(3) . . . . ?
N87 C705 C706 C707 156(3) . . . . ?
C704 C705 C706 C707 -37(4) . . . . ?
N97 C706 C707 C708 0(4) . . . . ?
C705 C706 C707 C708 177(3) . . . . ?
C706 C707 C708 C709 -2(5) . . . . ?
C707 C708 C709 C710 3(6) . . . . ?
C708 C709 C710 N97 -3(6) . . . . ?
N98 C801 C802 C803 0(6) . . . . ?
C801 C802 C803 C804 4(6) . . . . ?
C802 C803 C804 C805 -4(5) . . . . ?
C803 C804 C805 N98 1(4) . . . . ?
C803 C804 C805 C806 -171(3) . . . . ?
N98 C805 C806 C807 -143(4) . . . . ?
C804 C805 C806 C807 28(5) . . . . ?
N98 C805 C806 N88 36(4) . . . . ?
C804 C805 C806 N88 -153(2) . . . . ?
C805 C806 C807 C808 177(4) . . . . ?
N88 C806 C807 C808 -2(6) . . . . ?
C806 C807 C808 C809 3(7) . . . . ?
C807 C808 C809 C810 -2(7) . . . . ?
C808 C809 C810 N88 1(6) . . . . ?
N89 C901 C902 C903 -1(6) . . . . ?
C901 C902 C903 C904 2(7) . . . . ?
C902 C903 C904 C905 -3(7) . . . . ?
C903 C904 C905 N89 4(6) . . . . ?
C903 C904 C905 C906 -174(4) . . . . ?
N89 C905 C906 C907 144(3) . . . . ?
C904 C905 C906 C907 -38(5) . . . . ?
N89 C905 C906 N99 -40(4) . . . . ?
C904 C905 C906 N99 139(4) . . . . ?
N99 C906 C907 C908 6(7) . . . . ?
C905 C906 C907 C908 -178(5) . . . . ?
C906 C907 C908 C909 -13(10) . . . . ?
C907 C908 C909 C910 11(9) . . . . ?
C908 C909 C910 N99 -1(7) . . . . ?
C204 C205 N82 O82 -175(3) . . . . ?
C206 C205 N82 O82 4(4) . . . . ?
C204 C205 N82 C201 3(5) . . . . ?
C206 C205 N82 C201 -178(3) . . . . ?
C202 C201 N82 C205 -1(5) . . . . ?
C202 C201 N82 O82 177(3) . . . . ?
C304 C305 N83 O83 -177(3) . . . . ?
C306 C305 N83 O83 -4(4) . . . . ?
C304 C305 N83 C301 7(4) . . . . ?
C306 C305 N83 C301 -180(3) . . . . ?
C302 C301 N83 O83 178(4) . . . . ?
C302 C301 N83 C305 -6(5) . . . . ?
C404 C405 N84 C401 14(9) . . . . ?
C406 C405 N84 C401 178(4) . . . . ?
C404 C405 N84 O84 -172(4) . . . . ?
C406 C405 N84 O84 -8(8) . . . . ?
C402 C401 N84 C405 -1(6) . . . . ?
C402 C401 N84 O84 -176(3) . . . . ?
C504 C505 N85 O85 177(4) . . . . ?
C506 C505 N85 O85 0(5) . . . . ?
C504 C505 N85 C501 1(6) . . . . ?
C506 C505 N85 C501 -177(3) . . . . ?
C502 C501 N85 O85 176(4) . . . . ?
C502 C501 N85 C505 -8(6) . . . . ?
C602 C601 N86 O86 -176(3) . . . . ?
C602 C601 N86 C605 5(6) . . . . ?
C604 C605 N86 C601 -7(5) . . . . ?
C606 C605 N86 C601 -179(3) . . . . ?
C604 C605 N86 O86 174(3) . . . . ?
C606 C605 N86 O86 2(4) . . . . ?
C704 C705 N87 C701 6(5) . . . . ?
C706 C705 N87 C701 174(3) . . . . ?
C704 C705 N87 O87 178(3) . . . . ?
C706 C705 N87 O87 -14(4) . . . . ?
C702 C701 N87 C705 -2(6) . . . . ?
C702 C701 N87 O87 -175(3) . . . . ?
C807 C806 N88 O88 -178(3) . . . . ?
C805 C806 N88 O88 3(4) . . . . ?
C807 C806 N88 C810 0(4) . . . . ?
C805 C806 N88 C810 -179(3) . . . . ?
C809 C810 N88 O88 179(3) . . . . ?
C809 C810 N88 C806 0(5) . . . . ?
C902 C901 N89 O89 179(3) . . . . ?
C902 C901 N89 C905 2(5) . . . . ?
C904 C905 N89 O89 179(3) . . . . ?
C906 C905 N89 O89 -2(4) . . . . ?
C904 C905 N89 C901 -3(4) . . . . ?
C906 C905 N89 C901 175(3) . . . . ?
C209 C210 N92 C206 1(5) . . . . ?
C209 C210 N92 Co2 -170(3) . . . . ?
C207 C206 N92 C210 -3(4) . . . . ?
C205 C206 N92 C210 180(3) . . . . ?
C207 C206 N92 Co2 168(2) . . . . ?
C205 C206 N92 Co2 -9(3) . . . . ?
C309 C310 N93 C306 9(5) . . . . ?
C309 C310 N93 Co3 -174(2) . . . . ?
C305 C306 N93 C310 164(3) . . . . ?
C307 C306 N93 C310 -8(4) . . . . ?
C305 C306 N93 Co3 -13(4) . . . . ?
C307 C306 N93 Co3 175(2) . . . . ?
C409 C410 N94 C406 -3(6) . . . . ?
C409 C410 N94 Co4 179(3) . . . . ?
C407 C406 N94 C410 4(6) . . . . ?
C405 C406 N94 C410 -178(4) . . . . ?
C407 C406 N94 Co4 -179(4) . . . . ?
C405 C406 N94 Co4 -1(5) . . . . ?
C509 C510 N95 C506 0(6) . . . . ?
C509 C510 N95 Co5 -170(3) . . . . ?
C507 C506 N95 C510 -5(5) . . . . ?
C505 C506 N95 C510 -180(3) . . . . ?
C507 C506 N95 Co5 165(3) . . . . ?
C505 C506 N95 Co5 -10(5) . . . . ?
C609 C610 N96 C606 4(5) . . . . ?
C609 C610 N96 Co6 175(3) . . . . ?
C607 C606 N96 C610 -6(4) . . . . ?
C605 C606 N96 C610 -180(3) . . . . ?
C607 C606 N96 Co6 -177(2) . . . . ?
C605 C606 N96 Co6 9(4) . . . . ?
C709 C710 N97 C706 1(5) . . . . ?
C709 C710 N97 Co7 177(3) . . . . ?
C707 C706 N97 C710 1(4) . . . . ?
C705 C706 N97 C710 -176(3) . . . . ?
C707 C706 N97 Co7 -175(2) . . . . ?
C705 C706 N97 Co7 8(4) . . . . ?
C806 C805 N98 C801 173(3) . . . . ?
C804 C805 N98 C801 2(4) . . . . ?
C806 C805 N98 Co8 -12(4) . . . . ?
C804 C805 N98 Co8 176.4(18) . . . . ?
C802 C801 N98 C805 -3(5) . . . . ?
C802 C801 N98 Co8 -177(3) . . . . ?
C909 C910 N99 C906 -6(5) . . . . ?
C909 C910 N99 Co9 163(3) . . . . ?
C907 C906 N99 C910 4(5) . . . . ?
C905 C906 N99 C910 -173(3) . . . . ?
C907 C906 N99 Co9 -165(3) . . . . ?
C905 C906 N99 Co9 19(4) . . . . ?
C82A C72 O72 Co2 -82(4) . . . . ?
C83 C73 O73 Co3 171(6) . . . . ?
C84 C74 O74 Co4 -158(3) . . . . ?
C85 C75 O75 Co5 107(6) . . . . ?
C86 C76 O76 Co6 -107(6) . . . . ?
C87 C77 O77 Co7 -147(4) . . . . ?
C88A C78 O78 Co8 -139(4) . . . . ?
C88B C78 O78 Co8 78(6) . . . . ?
C89 C79 O79 Co9 82(4) . . . . ?
C205 N82 O82 Co2 -63(3) . . . . ?
C201 N82 O82 Co2 119(2) . . . . ?
C305 N83 O83 Co3 -56(3) . . . . ?
C301 N83 O83 Co3 120(2) . . . . ?
C405 N84 O84 Co4 60(4) . . . . ?
C401 N84 O84 Co4 -125(3) . . . . ?
C505 N85 O85 Co5 -56(4) . . . . ?
C501 N85 O85 Co5 120(3) . . . . ?
C601 N86 O86 Co6 -121(3) . . . . ?
C605 N86 O86 Co6 58(3) . . . . ?
C705 N87 O87 Co7 65(3) . . . . ?
C701 N87 O87 Co7 -121(3) . . . . ?
C806 N88 O88 Co8 -57(3) . . . . ?
C810 N88 O88 Co8 124(2) . . . . ?
C901 N89 O89 Co9 -117(2) . . . . ?
C905 N89 O89 Co9 61(3) . . . . ?
C28S C27S O27S O37S -19(9) . . . . ?
O27S C27S C28S O37S 25(12) . . . . ?
C30S C29S O29S O33S -10E1(2) . . . . ?
C30S C29S O29S O32S -17(10) . . . . ?
O29S C29S C30S O31S -7E1(3) . . . . ?
O27S C27S O37S C28S -159(9) . . . . ?
C28S C27S O37S O27S 159(9) . . . . ?
C27S C28S O37S O27S -36(17) . . . . ?
C27S O27S O37S C28S 43(19) . . . . ?


# END of CIF
